Alternariol

  • Formula: C14H10O5

  • Molecular weight: 258.23

  • Smiles: CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O

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Alternariol

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

Names

  • Mycotoxin name: Alternariol

  • First synonym: Alternariol

  • Synonyms: Alternariol, 641-38-3, 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one, UNII-KN9L4260JW, CHEBI:64983, 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,d]pyran-6-one, AOH, 3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one, KN9L4260JW, NSC638263, 6H-DIBENZO(b,d)PYRAN-6-ONE, 1-METHYL-3,7,9-TRIHYDROXY-, CCRIS 6734, 3,7,9-Trihydroxy-1-methyl-6H-dibenzo(b,d)pyran-6-one, BRN 0244839, Alternariol from Alternaria sp., "3,4,4-Trihydroxy-6-methyl-2-biphenylcarboxylic acid, gamma lactone", 5-18-04-00516 (Beilstein Handbook Reference), CHEMBL519982, MEGxm0_000137, SCHEMBL1096830, Alternariol, analytical standard, ACon0_000598, ACon1_001301, 6H-Dibenzo[b,d]pyran-6-one, 3,7,9-trihydroxy-1-methyl-, DTXSID80214305, ZINC402623, HY-N6714, BDBM50479267, MFCD00133068, AKOS015916292, CS-W020863, MCULE-2577421243, NSC-638263, Alternariol from Alternaria sp., ~96%, NCGC00180653-01, LS-14270, NCI60_012751, FT-0661536, "3,4,5-Trihydroxy-6-methyldibenzo-a-pyrone", C16838, "3,4,5-trihydroxy-6-methyldibenzo-alpha-pyrone", 3,7,9-trihydroxy-1-methyl-benzo[c]chromen-6-one, Q410677, BRD-K62196712-001-01-3, 1-Methyl-3,7,9-trihydroxy-6H-Dibenzo(b,D)pyran-6-one, 3,7,9-Trihydroxy-1-methyl-6H-benzo[c]chromen-6-one #, "Alternariol 3,4,5-Trihydroxy-6-methyl-dibenzo[a]pyrone", 3,7,9-Trihydroxy-1-methyl-6H-dibenzo[b,D]pyran-6-one, 9CI, BrOP ?Bromotris(dimethylamino)phosphonium Hexafluorophosphate, "3,4,4-trihydroxy-6-methyl-2-biphenylcarboxylic acid gamma-lactone"

Identifiers / External links

Structure

  • Smiles: CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O

  • Isomeric smiles: CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O

  • Inchi: InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3

  • Inchikey: CEBXXEKPIIDJHL-UHFFFAOYSA-N

  • 2D structure:

  • 3D structure:

UV spectrometer properties

  • Retention time: 12.33

  • Retention index: 877

  • Peak symmetry: 1.60

  • UV absorption: 204(50), 256(100), 288(20), 300(20), 340(23)

  • Predominant sensibility factor: 259, 300(10)

  • Relative sensibility factor: 0.00900

Physico-chemical properties

  • Formula: C14H10O5

  • Molecular weight: 258.23

  • Monoisotopic mass: 258.05282342

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference
LogS ADMETLAB2 -3.378 Log(mol.L) doi: 10.1093/nar/gkab255
RatioCsp3 SWISSADME 0.07
LogD7.4 ADMETLAB2 2.739 Log(mol.L) doi: 10.1093/nar/gkab255
LogS ADMETSAR ESOL -2.8059 Log(mol.L) DOI: 10.1093/bioinformatics/bty707
nARO SWISSADME 14.0
VDW_Vol ADMETLAB2 250.527 doi: 10.1093/nar/gkab255
LogS PKCSM Ali -3.017 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHA ADMETLAB2 5.0 doi: 10.1093/nar/gkab255
Dens ADMETLAB2 1.03 doi: 10.1093/nar/gkab255
LogS VEGA ESOL -4.51 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nHA SWISSADME 5.0
VSA PKCSM 106.509 doi: 10.1021/acs.jmedchem.5b00104
LogS SWISSADME ESOL -3.81 Log(mol.L)
nHA PKCSM 5.0 doi: 10.1021/acs.jmedchem.5b00104
Mref SWISSADME 71.03
LogS SWISSADME ALI -4.46 Log(mol.L)
nHD SWISSADME 3.0
TPSA ADMETLAB2 90.9 doi: 10.1093/nar/gkab255
LogS SWISSADME Silicos-IT -3.95 Log(mol.L)
nHD ADMETLAB2 3.0 doi: 10.1093/nar/gkab255
TPSA SWISSADME 90.9
nHD PKCSM 3.0 doi: 10.1021/acs.jmedchem.5b00104
nRot ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP ADMETLAB2 2.762 Log(mol.L) doi: 10.1093/nar/gkab255
nRot SWISSADME 0.0
LogP VEGA Meylan-Kowwi 3.41 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRot PKCSM 0.0 doi: 10.1021/acs.jmedchem.5b00104
LogP VEGA MLogP 1.62 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRing ADMETLAB2 3.0 doi: 10.1093/nar/gkab255
LogP VEGA ALogP 2.63 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
MaxRing ADMETLAB2 14.0 doi: 10.1093/nar/gkab255
LogP PKCSM iLOGP 2.3714 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHet ADMETLAB2 5.0 doi: 10.1093/nar/gkab255
LogP SWISSADME iLOGP 1.74 Log(mol.L)
fChar ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP SWISSADME XLOGP3 2.89 Log(mol.L)
nRig ADMETLAB2 17.0 doi: 10.1093/nar/gkab255
LogP SWISSADME WLOGP 2.37 Log(mol.L)
MW ADMETLAB2 258.05 doi: 10.1093/nar/gkab255
nHAt SWISSADME 19.0
LogP SWISSADME MLOGP 1.11 Log(mol.L)
MW SWISSADME 258.23
Flex ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP SWISSADME Silicos-IT Log P 2.47 Log(mol.L)
MW PKCSM 258.229 doi: 10.1021/acs.jmedchem.5b00104
nStereo ADMETLAB2 0.0 doi: 10.1093/nar/gkab255

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference
Metabolism CYP1A2-inh ADMETLAB2 Active 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 1.5056 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 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 1.5136 10-6 cm/s
Absorption MDCK Permeability ADMETLAB2 6.3372 10-6 cm/s doi: 10.1093/nar/gkab255
Metabolism CYP2C9-inh SWISSADME - Active/"-" = Inactive/Not predicted
Distribution FU PKCSM 13.2 % 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.
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 0.5101 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 Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Metabolism CYP3A4-inh ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Excretion CL ADMETLAB2 8.535 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 9.8855 10-6 cm/s doi: 10.1093/nar/gkab255
Excretion T1/2 VEGA 2.6669 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 Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution VDss ADMETLAB2 0.648 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 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 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 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 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 Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution CNS permeability PKCSM 6.1944 (µL/min/g brain) doi: 10.1021/acs.jmedchem.5b00104
Metabolism CYP3A4-sub ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Pgp Inhibitor ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
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 0.104 Brain/blood partition coefficient (no unit) doi: 10.1021/acs.jmedchem.5b00104
Absorption F(30%) ADMETLAB2 Active 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 7.8615 % doi: 10.1093/nar/gkab255
Absorption HOB ADMETSAR - 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 Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution BBB permeant SWISSADME - Active/"-" = Inactive/Not predicted
Metabolism CYP1A2-inh SWISSADME Active Active/"-" = Inactive/Not predicted
Metabolism CYP3A4-inh PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Excretion CL PKCSM 4.6774 ml/min/kg bw doi: 10.1021/acs.jmedchem.5b00104
Distribution PPB ADMETLA2 94.7765 % doi: 10.3389/fphar.2017.00889
Distribution Kab VEGA 0.8966 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 Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Metabolism CYP1A2-inh ADMETSAR Active 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 0.5248 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 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 9.6161 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 95.025 % of Absorption doi: 10.1021/acs.jmedchem.5b00104
Absorption HIA ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Absorption Kp VEGA Potts and Guy method 1.0957 10-6 cm/s https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Metabolism CYP2C9-sub ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference
Genotoxicity/Mutagenicity Mutagenicity Chro-Ab VEGA Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
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/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Endocrine Disruption ERa VEGA_NRMEA agonist 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/
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/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Genotoxicity/Mutagenicity Mutagenicity AMES VEGA CAESAR Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Cardiotoxicity hERG I Blocker PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Cell toxicology Mito-toxicity MMP ADMETLAB2 Active Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Hepatotoxicity Liver NOAEL VEGA 49.1134 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 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 Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Fem rat carcino VEGA -4.6831 [log(1/(mg/kg-day))] https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Cell toxicology Response to Stress P53 ADMETLAB2 Active Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption ER ADMETSAR Active Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Hepatotoxicity PXR up liver stea VEGA Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Ocular toxicity EC ADMETLAB2 - 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 Active Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
General Toxicology LD50/ROA ADMETSAR 11216.0126 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 109.3956 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 493.1795 mg/kg of bw doi: 10.1021/acs.jmedchem.5b00104
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 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 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
Genotoxicity/Mutagenicity Mutagenicity MicroN-In vivo ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Cell toxicology Mito-toxicity MMP vNN-ADMET Active Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
General Toxicology LD50/ROA VEGA 787.99 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/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity Carcino VEGA ISS Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption PPARg ADMETLAB2 Active 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 Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Human toxicology MRTD vNN-ADMET 66.7 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 Active Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Hepatotoxicity Liver LOAEL VEGA 8588.1575 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 Michael Acceptor Alerts https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption ARO ADMETLAB2 Active Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Genotox-Carci-muta ADMETLAB2 4.0 Number of structural alert doi: 10.1093/nar/gkab255
Endocrine Disruption ER VEGA Active Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
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 Active Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption ARO VEGA TOX21 NP Agonist/Antagonist/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Hepatotoxicity DILI ADMETLA2 Active 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 Active 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 Active 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 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
Endocrine Disruption AR-LBD ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Genotoxicity/Mutagenicity Mutagenicity AMES TEST Experimental Data - 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 Active Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Carcinogenicity Non-Genotox-Carc ADMETLAB2 1.0 Number of structural alert doi: 10.1093/nar/gkab255
Organ toxicology Hepatotoxicity PPARg up liver stea VEGA Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
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 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 Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
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 53.7032 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
Endocrine Disruption ER-RBA VEGA Experimental dat Active Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
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 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 7.063 mg/Kg of bw /day doi: 10.1021/acs.jmedchem.5b00104
Cell toxicology Oxydative stress ARE ADMETLAB2 Active Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Male rat carcino VEGA -1.4627 [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 Active 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 Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Respiratory toxicity Respiratory ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Skin toxicity SkinSen Rules ADMETLAB2 3.0 nomber of alert doi: 10.1093/nar/gkab255
Carcinogenicity oral carcino VEGA 0.3236 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/
General Toxicology LOAEL PKCSM 7.8163 mg/kg of bw/day doi: 10.1021/acs.jmedchem.5b00104
Endocrine Disruption ER ADMETLAB2 Active Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255

Select an endpoint:

Endpoint Tool Value Unit Comments Reference
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 Accepted Result doi: 10.1093/nar/gkab255
Ghose SWISSADME 0.0 Nb of alert
QED ADMETLAB2 0.425 score doi: 10.1093/nar/gkab255
Synth ADMETLAB2 2.583 score doi: 10.1093/nar/gkab255
Veber SWISSADME 0.0 Nb of alert
Egan SWISSADME 0.0 Nb of alert
Synth SWISSADME 2.8 score
Fsp3 ADMETLAB2 0.071 score doi: 10.1093/nar/gkab255
Muegge SWISSADME 0.0 Nb of alert
Bioavailability Score SWISSADME 0.55 Probability
MCE-18 ADMETLAB2 18.0 score doi: 10.1093/nar/gkab255
Natural Product-likeness ADMETLAB2 1.382 score doi: 10.1093/nar/gkab255
Brenk SWISSADME 2.0 Nb of alert
Alarm_NMR ADMETLAB2 2.0 Nb of alert doi: 10.1093/nar/gkab255
Leadlikeness SWISSADME 0.0 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

Fungi