3-nitropropionic acid

  • Formula: C3H5NO4

  • Molecular weight: 119.08

  • Smiles: C(C[N+](=O)[O-])C(=O)O

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3-nitropropionic acid

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
Fungi

Names

  • Mycotoxin name: 3-nitropropionic acid

  • First synonym: 3-nitropropionic acid

  • Synonyms: 3-nitropropionic acid, 3-Nitropropanoic acid, 504-88-1, Bovinocidin, Hiptagenic acid, Propanoic acid, 3-nitro-, beta-Nitropropionic acid, 3-Nitropropionate, Propionic acid, 3-nitro-, beta-Nitropropanoic acid, NCI-C03076, NSC 64266, 3-nitro-propionic acid, BOVINOCIDIN (3-nitropropionic acid), NITROPROPIONIC ACID, BETA, UNII-QY4L0FOX0D, 3-NPA, beta-Nitropropanoate, 3-Nitroporpionic Acid, CHEBI:16348, QY4L0FOX0D, BNP, .beta.-Nitropropionic acid, CHEMBL451226, NSC64266, MFCD00007406, 3-NP acid, DSSTox_CID_982, DSSTox_RID_75904, 3-nitro-1-propionate, DSSTox_GSID_20982, CAS-504-88-1, CCRIS 454, HSDB 4147, Nitropropionic aci, beta, SR-01000076030, EINECS 208-003-0, BRN 1759889, Spectrum_001674, 3-Nitro-Propanoic acid, SpecPlus_000692, Substrate analogue, 20, beta -nitropropionic acid, Spectrum2_000876, Spectrum3_000993, Spectrum4_001119, Spectrum5_001895, Lopac-N-5636, WLN: WN2VQ, Nitropropionic acid, .beta., 3-Nitropropionic acid, 8CI, Lopac0_000838, SCHEMBL70072, BSPBio_002685, KBioGR_001598, KBioSS_002154, 4-02-00-00771 (Beilstein Handbook Reference), MLS001066410, 3-Nitropropionic acid, 97%, DivK1c_006788, SPECTRUM1504206, SPBio_000951, DTXSID1020982, 3-Nitropropionic acid, >=97%, BDBM82201, KBio1_001732, KBio2_002154, KBio2_004722, KBio2_007290, KBio3_001905, HMS2235N03, HMS3262H17, HMS3369D16, HMS3865D03, ZINC895862, Propanoic acid, 3-nitro- (9CI), BCP15066, Tox21_202460, Tox21_303007, Tox21_500838, 6949AB, BDBM50480795, CCG-40325, NSC-64266, s3652, AKOS006221915, AKOS015833440, 504-88-1 (FREE ACID), CM10288, CS-W013591, HY-W012875, LP00838, SDCCGMLS-0066769.P001, SDCCGSBI-0050815.P003, 3-Nitropropanoic acid; 3-nitropropanoate, NCGC00015744-01, NCGC00015744-02, NCGC00015744-03, NCGC00015744-04, NCGC00015744-05, NCGC00015744-06, NCGC00015744-07, NCGC00015744-11, NCGC00094169-01, NCGC00094169-02, NCGC00094169-03, NCGC00094169-04, NCGC00256389-01, NCGC00260009-01, NCGC00261523-01, SMR000471863, 3-Nitropropionic acid - CAS 504-88-1, DB-008848, EU-0100838, FT-0632243, C05669, N 5636, 2-(4-Nitrophenylamino)thiazole-4-carboxylicacid, Q223104, SR-01000076030-1, SR-01000076030-5, 13104-55-7

Identifiers / External links

  • CAS: 504-88-1, 13104-55-7

  • PubChem CID: 1678

  • DSS TOX CID: DSSTox_CID_982

  • ChemSpiderID: 1615

  • ChEMBL: CHEMBL451226

  • US FDA (UNII): QY4L0FOX0D

  • Wikidata (wiki): Q223104

  • Kyoto Encyclopedia of Genes and Genomes (KEGG) Compound: C05669

  • Chemical Entities of Biological Interest (CHEBI): CHEBI:16348

  • CompTox Chemicals Dashboard (DTXSID): DTXSID1020982

  • Comparative Toxicogenomics Database (ctd): C015392

  • SCHEMBL: SCHEMBL70072

  • Developmental Therapeutics program NIH (NSC): 64266

  • Molecular recognition database (BindingDB): 82201;50480795

  • Hazardous substance database (HSDB): 4147

  • TOX21 samples 1: NCGC00015744-01;NCGC00015744-02;NCGC00015744-03;NCGC00015744-04;NCGC00015744-05;NCGC00015744-06;NCGC00015744-07;NCGC00015744-11;NCGC00094169-01;NCGC00094169-02;NCGC00094169-03;NCGC00094169-04;NCGC00256389-01;NCGC00260009-01;NCGC00261523-01

  • TOX21 samples 2:Tox21_202460;Tox21_303007;Tox21_500838

Structure

  • Smiles: C(C[N+](=O)[O-])C(=O)O

  • Isomeric smiles: C(C[N+](=O)[O-])C(=O)O

  • Inchi: InChI=1S/C3H5NO4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)

  • Inchikey: WBLZUCOIBUDNBV-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C3H5NO4

  • Molecular weight: 119.08

  • Monoisotopic mass: 119.02185764

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference
nRot PKCSM 3.0 doi: 10.1021/acs.jmedchem.5b00104
LogP VEGA MLogP -0.31 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRing ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP VEGA ALogP 0.0 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
MaxRing ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP PKCSM iLOGP -0.2622 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHet ADMETLAB2 5.0 doi: 10.1093/nar/gkab255
LogP SWISSADME iLOGP 0.13 Log(mol.L)
fChar ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP SWISSADME XLOGP3 -0.48 Log(mol.L)
nRig ADMETLAB2 2.0 doi: 10.1093/nar/gkab255
LogP SWISSADME WLOGP -0.26 Log(mol.L)
MW ADMETLAB2 119.02 doi: 10.1093/nar/gkab255
nHAt SWISSADME 8.0
LogP SWISSADME MLOGP -1.35 Log(mol.L)
MW SWISSADME 119.08
Flex ADMETLAB2 1.5 doi: 10.1093/nar/gkab255
LogP SWISSADME Silicos-IT Log P -1.92 Log(mol.L)
MW PKCSM 119.076 doi: 10.1021/acs.jmedchem.5b00104
nStereo ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogS ADMETLAB2 0.564 Log(mol.L) doi: 10.1093/nar/gkab255
RatioCsp3 SWISSADME 0.67
LogD7.4 ADMETLAB2 -0.215 Log(mol.L) doi: 10.1093/nar/gkab255
LogS ADMETSAR ESOL -1.3526 Log(mol.L) DOI: 10.1093/bioinformatics/bty707
nARO SWISSADME 0.0
VDW_Vol ADMETLAB2 101.329 doi: 10.1093/nar/gkab255
LogS PKCSM Ali -0.178 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHA ADMETLAB2 5.0 doi: 10.1093/nar/gkab255
Dens ADMETLAB2 1.175 doi: 10.1093/nar/gkab255
LogS VEGA ESOL 0.0 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nHA SWISSADME 4.0
VSA PKCSM 45.078 doi: 10.1021/acs.jmedchem.5b00104
LogS SWISSADME ESOL -0.08 Log(mol.L)
nHA PKCSM 3.0 doi: 10.1021/acs.jmedchem.5b00104
Mref SWISSADME 26.41
LogS SWISSADME ALI -0.8 Log(mol.L)
nHD SWISSADME 1.0
TPSA ADMETLAB2 80.44 doi: 10.1093/nar/gkab255
LogS SWISSADME Silicos-IT 0.6 Log(mol.L)
nHD ADMETLAB2 1.0 doi: 10.1093/nar/gkab255
TPSA SWISSADME 83.12
nHD PKCSM 1.0 doi: 10.1021/acs.jmedchem.5b00104
nRot ADMETLAB2 3.0 doi: 10.1093/nar/gkab255
LogP ADMETLAB2 -0.307 Log(mol.L) doi: 10.1093/nar/gkab255
nRot SWISSADME 3.0
LogP VEGA Meylan-Kowwi -0.29 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference
Metabolism CYP1A2-inh vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Metabolism CYP3A4-inh SWISSADME - Active/"-" = Inactive/Not predicted
Absorption Kp PKCSM 0.5857 10-6 cm/s doi: 10.1021/acs.jmedchem.5b00104
Metabolism CYP2C9-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Absorption HIA SWISSADME Active Active/"-" = Inactive/Not predicted
Transporter Pgp Inhibitor vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Transporter MATE1-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Distribution BBB permeant ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Absorption Caco-2 Permeability ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP1A2-inh PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Metabolism CYP3A4-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Excretion CL ADMETLAB2 6.987 ml/min/kg bw doi: 10.1093/nar/gkab255
Transporter Pgp substrate VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Transporter BSEP-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2D6-sub PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Absorption Caco-2 Permeability ADMETLAB2 3.6308 10-6 cm/s doi: 10.1093/nar/gkab255
Excretion T1/2 VEGA 0.5808 h https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Transporter Pgp substrate vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Metabolism CYP2C9-sub ADMETLAB2 Active Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Absorption F(20%) ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution VDss ADMETLAB2 0.273 L/Kg doi: 10.1093/nar/gkab255
Transporter OATP1B3-inh ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP1A2-sub ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Transporter Pgp substrate ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2D6-inh SWISSADME - Active/"-" = Inactive/Not predicted
Transporter OCT1-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2C19-inh SWISSADME - Active/"-" = Inactive/Not predicted
Metabolism UGT activity ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2D6-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Renal OCT2 substrate PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Metabolism CYP2C19-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Pgp Inhibitor VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Metabolism CYP2C9-inh ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution BBB permeant ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism CYP3A4-inh ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution CNS permeability PKCSM 0.9311 (µL/min/g brain) doi: 10.1021/acs.jmedchem.5b00104
Metabolism CYP3A4-sub ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2C9-inh vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Excretion T1/2 ADMETLAB2 Active Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution BBB permeant PKCSM 0.507 Brain/blood partition coefficient (no unit) doi: 10.1021/acs.jmedchem.5b00104
Absorption F(30%) ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism CYP-inh Pro ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP3A4-inh vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Metabolism CYP2C9-inh PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Distribution FU ADMETLAB2 68.1757 % doi: 10.1093/nar/gkab255
Absorption HOB ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Pgp II Inhibitor PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Transporter Pgp substrate ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution BBB permeant SWISSADME - Active/"-" = Inactive/Not predicted
Metabolism CYP1A2-inh SWISSADME - Active/"-" = Inactive/Not predicted
Metabolism CYP3A4-inh PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Excretion CL PKCSM 6.5013 ml/min/kg bw doi: 10.1021/acs.jmedchem.5b00104
Distribution PPB ADMETLA2 34.725 % doi: 10.3389/fphar.2017.00889
Distribution Kab VEGA 0.5042 Adipose/blood partition coefficient (no unit) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Transporter Pgp Inhibitor ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter BRCP-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2D6-inh ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism CYP1A2-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2C19-inh ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Transporter Pgp substrate SWISSADME - Active/"-" = Inactive/Not predicted
Distribution VDss PKCSM 0.1107 L/Kg doi: 10.1021/acs.jmedchem.5b00104
Transporter OATP1B1-inh ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2D6-sub ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Pgp substrate PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Metabolism CYP2D6-inh vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Transporter OATP2B1-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2C19-inh vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Metabolism CYP3A4-sub ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism CYP2D6-inh PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Absorption Caco-2 Permeability PKCSM 3.4356 10-6 cm/s doi: 10.1021/acs.jmedchem.5b00104
Transporter OCT2-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2C19-inh PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Absorption HIA PKCSM 84.984 % of Absorption doi: 10.1021/acs.jmedchem.5b00104
Absorption Kp VEGA Potts and Guy method 0.1034 10-6 cm/s https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Metabolism CYP2C9-sub ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Absorption HIA ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Pgp Inhibitor ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism CYP1A2-inh ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism CYP3A4-sub PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Absorption Kp VEGA Ten Berge method 0.0849 10-6 cm/s https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Metabolism CYP2C19-sub ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism CYP2D6-sub ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism HLM vNN-ADMET Active Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Absorption Kp SWISSADME 0.0427 10-6 cm/s
Absorption MDCK Permeability ADMETLAB2 1771.3441 10-6 cm/s doi: 10.1093/nar/gkab255
Metabolism CYP2C9-inh SWISSADME - Active/"-" = Inactive/Not predicted
Distribution FU PKCSM 65.8 % doi: 10.1021/acs.jmedchem.5b00104
Transporter Pgp I Inhibitor PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Distribution BBB permeant vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference
Cell toxicology Mito-toxicity MMP ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Hepatotoxicity Liver NOAEL VEGA 115.133 mg/kg bw /d https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Genotoxicity/Mutagenicity Mutagenicity AMES OECD (SMILES) Experimental Data - Active/"-" = Inactive/Not predicted
Carcinogenicity Carcino VEGA IRFMN-ISSCAN-CGX - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption GR VEGA_NRMEA - Agonist/Antagonist/ a-anta agonist and antagonist /"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Organ toxicology Cardiotoxicity hERG Blocker ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Human toxicology MRTD ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Fem rat carcino VEGA -1.4226 [log(1/(mg/kg-day))] https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Cell toxicology Response to Stress P53 ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption ER ADMETSAR - Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Hepatotoxicity PXR up liver stea VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino OECD Experimental Data - Active/"-" = Inactive/Not predicted
Organ toxicology Ocular toxicity EC ADMETLAB2 Active Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption RARa VEGA_NRMEA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Developmental/Reproductive Toxicology Reprotoxicity Reprotox ADMETSAR - Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
General Toxicology LD50/ROA ADMETSAR 1482.2401 mg/kg of bw DOI: 10.1093/bioinformatics/bty707
Organ toxicology Hepatotoxicity DILI ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
General Toxicology NOAEL VEGA 58.3445 mg/kg of bw/day https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Hepatotoxicity PPARa up liver stea VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Skin toxicity SkinSen PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Endocrine Disruption TRa VEGA_NRMEA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
General Toxicology LD50/ROA PKCSM 410.9834 mg/kg of bw doi: 10.1021/acs.jmedchem.5b00104
Endocrine Disruption ARO VEGA Experimental data Inactive https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Hepatotoxicity H-HT VEGA Not predicted Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Genotoxicity/Mutagenicity Mutagenicity AMES ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption ER-RBA VEGA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Genotoxicity/Mutagenicity Mutagenicity MicroN-In vivo VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Nephrotoxicity Nephro ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Cardiotoxicity hERG I Blocker PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Genotoxicity/Mutagenicity Mutagenicity MicroN-In vivo ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Cell toxicology Mito-toxicity MMP vNN-ADMET - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
General Toxicology LD50/ROA VEGA 339.35 mg/kg of bw https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption AR VEGA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Genotoxicity/Mutagenicity Mutagenicity AMES VEGA KNN-Read-Across Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino VEGA ISS - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption PPARg ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Cardiotoxicity hERG Blocker vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Organ toxicology Skin toxicity SkinSen VEGA NCSTOX - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Human toxicology MRTD vNN-ADMET 137.7667 mg/Kg of bw /day doi: 10.3389/fphar.2017.00889.
Cell toxicology Response to Stress HSE ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption AhR ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Hepatotoxicity Liver LOAEL VEGA 315.7912 mg/kg bw/d https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino ADMETSAR Trinary - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Ocular toxicity EC ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Endocrine Disruption PR VEGA_NRMEA - Agonist/Antagonist/ a-anta agonist and antagonist /"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Organ toxicology Skin toxicity SkinSen Rules VEGA No class found Alerts https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption ARO ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Genotox-Carci-muta ADMETLAB2 0.0 Number of structural alert doi: 10.1093/nar/gkab255
Endocrine Disruption ER VEGA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino Vega_antares Experimental Data - Active/"-" = Inactive/Not predicted
Organ toxicology Skin toxicity SkinSen ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Endocrine Disruption TR ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Developmental/Reproductive Toxicology Developmental toxicity Dev tox VEGA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption ARO VEGA TOX21 - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Hepatotoxicity DILI ADMETLA2 - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889
Genotoxicity/Mutagenicity Mutagenicity AMES vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Endocrine Disruption ER-LBD ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Skin toxicity SkinSen VEGA CAESAR Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Cell toxicology Mito-toxicity MMP ADMETSAR - Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Genotoxicity/Mutagenicity Mutagenicity AMES VEGA SarPy-IRFMN - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino VEGA CAESAR Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption PPARg ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Cardiotoxicity hERG Blocker ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Cell toxicology Genome Instability ATAD5 ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Male rat carcino VEGA Experimental data -0.644 [log(1/(mg/kg-day))] https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption AR-LBD ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Genotoxicity/Mutagenicity Mutagenicity AMES TEST Experimental Data Active Active/"-" = Inactive/Not predicted
Carcinogenicity Carcino ADMETSAR Binary - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Endocrine Disruption MR VEGA_NRMEA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Organ toxicology Respiratory toxicity Respiratory ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption ARO ADMETSAR - Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Carcinogenicity Non-Genotox-Carc ADMETLAB2 0.0 Number of structural alert doi: 10.1093/nar/gkab255
Organ toxicology Hepatotoxicity PPARg up liver stea VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino cpdb Experimental Data - Active/"-" = Inactive/Not predicted
Organ toxicology Ocular toxicity EI ADMETLAB2 Active Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption RARr VEGA_NRMEA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Carcinogenicity inhal carcino VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Hepatotoxicity DILI vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Genotoxicity/Mutagenicity Mutagenicity AMES PKCSM Active Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Endocrine Disruption ERb VEGA_NRMEA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Organ toxicology Hepatotoxicity NRF2 up liver stea VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Genotoxicity/Mutagenicity Mutagenicity MicroN-In vitro VEGA Experimental DATA Inactive Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino Lhasa Experimental Data - Active/"-" = Inactive/Not predicted
Endocrine Disruption VDR VEGA_NRMEA - Agonist/Antagonist/ a-anta agonist and antagonist /"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Cell toxicology Sub-loc Sub-loc ADMETSAR Mitochondria DOI: 10.1093/bioinformatics/bty707
Carcinogenicity inhal carcino VEGA 1.8621 mg/kg-day https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption AR ADMETLAB2 - doi: 10.1093/nar/gkab255
Genotoxicity/Mutagenicity Mutagenicity AMES VEGA ISS - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Cardiotoxicity hERG II Blocker PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Organ toxicology Skin toxicity SkinSen VEGA IRFMN-JRC - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity oral carcino VEGA Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Human toxicology MRTD PKCSM 6.683 mg/Kg of bw /day doi: 10.1021/acs.jmedchem.5b00104
Cell toxicology Oxydative stress ARE ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Male rat carcino VEGA -3.4085 [log(1/(mg/kg-day))] https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
General Toxicology LD50/ROA ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption AR-LBD ADMETSAR - Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Genotoxicity/Mutagenicity Mutagenicity AMES OECD (CAS) Experimental Data - Active/"-" = Inactive/Not predicted
Carcinogenicity Carcino VEGA IRFMN-Antares Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption GR ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Respiratory toxicity Respiratory ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Skin toxicity SkinSen Rules ADMETLAB2 0.0 nomber of alert doi: 10.1093/nar/gkab255
Carcinogenicity oral carcino VEGA 56.2341 mg/kg BW - day https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption EDC-s VEGA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Fem rat carcino VEGA Experimental data -1.462 [log(1/(mg/kg-day))] https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
General Toxicology LOAEL PKCSM 5.4325 mg/kg of bw/day doi: 10.1021/acs.jmedchem.5b00104
Endocrine Disruption ER ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Genotoxicity/Mutagenicity Mutagenicity Chro-Ab VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino OECD Experimental Data - Active/"-" = Inactive/Not predicted
Organ toxicology Ocular toxicity EI ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Endocrine Disruption RARb VEGA_NRMEA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Developmental/Reproductive Toxicology Repro/dev toxicity Repro/dev tox VEGA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption ARO VEGA IRFMN - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Hepatotoxicity DILI PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Genotoxicity/Mutagenicity Mutagenicity AMES ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Endocrine Disruption ERa VEGA_NRMEA - Agonist/Antagonist/ a-anta agonist and antagonist /"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Genotoxicity/Mutagenicity Mutagenicity MicroN-In vitro VEGA Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino Vega_isscan Experimental Data - Active/"-" = Inactive/Not predicted
Organ toxicology Skin toxicity SkinSen ADMETLAB2 Active Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption TRb VEGA_NRMEA - Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Cell toxicology Cytotoxicity Cyto- tox vNN-ADMET - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
Endocrine Disruption AR VEGA_NRMEA - Agonist/Antagonist/ a-anta agonist and antagonist /"-" = Inactive/Not predicted https://www.vegahub.eu/wp/wp-content/uploads/2019/12/VEGA_NRMEA_model_Introduction.pdf
Organ toxicology Hepatotoxicity H-HT ADMETLAB2 Active Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Genotoxicity/Mutagenicity Mutagenicity AMES VEGA CAESAR - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/

Select an endpoint:

Endpoint Tool Value Unit Comments Reference
Egan SWISSADME 0.0 Nb of alert
Synth SWISSADME 1.83 score
Fsp3 ADMETLAB2 0.667 score doi: 10.1093/nar/gkab255
Muegge SWISSADME 2.0 Nb of alert
Veber SWISSADME 0.0 Nb of alert
Bioavailability Score SWISSADME 0.56 Probability
MCE-18 ADMETLAB2 0.0 score doi: 10.1093/nar/gkab255
Brenk SWISSADME 2.0 Nb of alert
Natural Product-likeness ADMETLAB2 0.544 score doi: 10.1093/nar/gkab255
Alarm_NMR ADMETLAB2 1.0 Nb of alert doi: 10.1093/nar/gkab255
Leadlikeness SWISSADME 1.0 Nb of alert
BMS ADMETLAB2 0.0 Nb of alert doi: 10.1093/nar/gkab255
Chelating ADMETLAB2 0.0 Nb of alert doi: 10.1093/nar/gkab255
PAINS ADMETLAB2 0.0 Nb of alert doi: 10.1093/nar/gkab255
PAINS SWISSADME 0.0 Nb of alert
Lipinski ADMETLAB2 Accepted Result doi: 10.1093/nar/gkab255
Lipinski SWISSADME 0.0 Nb of alert
Pfizer ADMETLAB2 Accepted Result doi: 10.1093/nar/gkab255
GSK ADMETLAB2 Accepted Result doi: 10.1093/nar/gkab255
GoldenTriangle ADMETLAB2 Rejected Result doi: 10.1093/nar/gkab255
Ghose SWISSADME 3.0 Nb of alert
QED ADMETLAB2 0.41 score doi: 10.1093/nar/gkab255
Synth ADMETLAB2 2.738 score doi: 10.1093/nar/gkab255