Visoltricin

  • Formula: C13H18N2O2

  • Molecular weight: 234.29

  • Smiles: CC(=CCC1=C(N(C=N1)C)C=CC(=O)OC)C

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Visoltricin

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

Names

  • Mycotoxin name: Visoltricin

  • First synonym: Visoltricin

  • Synonyms: Visoltricin, NSC638260, 139874-44-5, methyl (E)-3-[3-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoate, CHEMBL1990087, NSC-638260, 3-(1-Methyl-4-(3-methyl-2-butenyl)imidazol-5-yl)-2-propenoic acid methyl ester, Methyl (E)-3-(1-methyl-4-(3-methyl-2-butenyl)-1H-imidazol-5-yl)-2-propenoate, Methyl 3-(1-methyl-4-(3-methyl-2-butenyl)-1H-imidazol-5-yl)acrylate, 3-[4-(3-Methyl-2-butenyl)-1-methyl-1H-imidazol-5-yl]propenoic acid methyl ester, 2-Propenoic acid, 3-(1-methyl-4-(3-methyl-2-butenyl)-1H-imidazol-5-yl)-, methyl ester, (E)-

Identifiers / External links

Structure

  • Smiles: CC(=CCC1=C(N(C=N1)C)C=CC(=O)OC)C

  • Isomeric smiles: CC(=CCC1=C(N(C=N1)C)/C=C/C(=O)OC)C

  • Inchi: InChI=1S/C13H18N2O2/c1-10(2)5-6-11-12(15(3)9-14-11)7-8-13(16)17-4/h5,7-9H,6H2,1-4H3/b8-7+

  • Inchikey: LFPQYOYKAPGCGM-BQYQJAHWSA-N

  • 2D structure:

  • 3D structure:

UV spectrometer properties

  • Retention time: 11.98

  • Retention index: 869

  • Peak symmetry: 12.00

  • UV absorption: End(59), 236sh(32), 284(100)

  • Predominant sensibility factor: 235, 203(18)

  • Relative sensibility factor: 0.50000

Physico-chemical properties

  • Formula: C13H18N2O2

  • Molecular weight: 234.29

  • Monoisotopic mass: 234.136827821

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference
MaxRing ADMETLAB2 5.0 doi: 10.1093/nar/gkab255
LogP PKCSM iLOGP 2.115 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHet ADMETLAB2 4.0 doi: 10.1093/nar/gkab255
LogP SWISSADME iLOGP 2.67 Log(mol.L)
fChar ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP SWISSADME XLOGP3 2.29 Log(mol.L)
nRig ADMETLAB2 8.0 doi: 10.1093/nar/gkab255
LogP SWISSADME WLOGP 2.01 Log(mol.L)
MW ADMETLAB2 234.14 doi: 10.1093/nar/gkab255
nHAt SWISSADME 17.0
LogP SWISSADME MLOGP 1.29 Log(mol.L)
MW SWISSADME 234.29
Flex ADMETLAB2 0.625 doi: 10.1093/nar/gkab255
LogP SWISSADME Silicos-IT Log P 2.33 Log(mol.L)
MW PKCSM 234.299 doi: 10.1021/acs.jmedchem.5b00104
nStereo ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogS ADMETLAB2 -2.911 Log(mol.L) doi: 10.1093/nar/gkab255
RatioCsp3 SWISSADME 0.38
LogD7.4 ADMETLAB2 2.604 Log(mol.L) doi: 10.1093/nar/gkab255
LogS ADMETSAR ESOL -2.9394 Log(mol.L) DOI: 10.1093/bioinformatics/bty707
nARO SWISSADME 5.0
VDW_Vol ADMETLAB2 251.239 doi: 10.1093/nar/gkab255
LogS PKCSM Ali -2.67 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHA ADMETLAB2 4.0 doi: 10.1093/nar/gkab255
Dens ADMETLAB2 0.932 doi: 10.1093/nar/gkab255
LogS VEGA ESOL -2.2 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nHA SWISSADME 3.0
VSA PKCSM 101.615 doi: 10.1021/acs.jmedchem.5b00104
LogS SWISSADME ESOL -2.62 Log(mol.L)
nHA PKCSM 4.0 doi: 10.1021/acs.jmedchem.5b00104
Mref SWISSADME 68.2
LogS SWISSADME ALI -2.85 Log(mol.L)
nHD SWISSADME 0.0
TPSA ADMETLAB2 44.12 doi: 10.1093/nar/gkab255
LogS SWISSADME Silicos-IT -2.24 Log(mol.L)
nHD ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
TPSA SWISSADME 44.12
nHD PKCSM 0.0 doi: 10.1021/acs.jmedchem.5b00104
nRot ADMETLAB2 5.0 doi: 10.1093/nar/gkab255
LogP ADMETLAB2 2.88 Log(mol.L) doi: 10.1093/nar/gkab255
nRot SWISSADME 5.0
LogP VEGA Meylan-Kowwi 3.32 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRot PKCSM 4.0 doi: 10.1021/acs.jmedchem.5b00104
LogP VEGA MLogP 1.92 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRing ADMETLAB2 1.0 doi: 10.1093/nar/gkab255
LogP VEGA ALogP 2.4 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 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 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 2.1232 (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 0.9016 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 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 22.5009 % 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/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution BBB permeant SWISSADME Active 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 6.5464 ml/min/kg bw doi: 10.1021/acs.jmedchem.5b00104
Distribution PPB ADMETLA2 68.6872 % doi: 10.3389/fphar.2017.00889
Distribution Kab VEGA 2.8642 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 Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Transporter Pgp substrate SWISSADME - Active/"-" = Inactive/Not predicted
Distribution VDss PKCSM 0.2844 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 19.9526 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 95.528 % of Absorption doi: 10.1021/acs.jmedchem.5b00104
Absorption Kp VEGA Potts and Guy method 1.0464 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 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 1.4612 10-6 cm/s https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Metabolism CYP2C19-sub ADMETLAB2 Active 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 0.7943 10-6 cm/s
Absorption MDCK Permeability ADMETLAB2 19.7901 10-6 cm/s doi: 10.1093/nar/gkab255
Metabolism CYP2C9-inh SWISSADME - Active/"-" = Inactive/Not predicted
Distribution FU PKCSM 47.2 % 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 0.4883 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 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 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 Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Excretion CL ADMETLAB2 11.404 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 19.6789 10-6 cm/s doi: 10.1093/nar/gkab255
Excretion T1/2 VEGA 7.4645 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 1.022 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/"-" = Inactive/Not predicted
Transporter OCT1-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2C19-inh SWISSADME Active Active/"-" = Inactive/Not predicted
Metabolism UGT activity ADMETSAR - 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 AMES VEGA KNN-Read-Across - 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 Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Human toxicology MRTD vNN-ADMET 2.2667 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 101.953 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 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Genotox-Carci-muta ADMETLAB2 1.0 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/
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 - 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 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 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/"-" = 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
Endocrine Disruption AR-LBD ADMETLAB2 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
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 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/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Ocular toxicity EI ADMETLAB2 - 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 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/
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 0.8318 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 Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Carcinogenicity oral carcino VEGA - Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Human toxicology MRTD PKCSM 0.8 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 -0.5889 [log(1/(mg/kg-day))] https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
General Toxicology LD50/ROA ADMETLAB2 Active Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Endocrine Disruption AR-LBD ADMETSAR - Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Carcinogenicity Carcino VEGA IRFMN-Antares - 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 3.3884 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 240.9905 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/
Organ toxicology Ocular toxicity EI ADMETSAR - 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/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 Active 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 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 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Hepatotoxicity Liver NOAEL VEGA 249.3446 mg/kg bw /d https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
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 -4.718 [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 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 - Agonist/Antagonist/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
General Toxicology LD50/ROA ADMETSAR 2366.2593 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 21.5774 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 634.9952 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/"-" = 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/"-" = 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 Not predicted 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/

Select an endpoint:

Endpoint Tool Value Unit Comments Reference
Bioavailability Score SWISSADME 0.55 Probability
MCE-18 ADMETLAB2 8.0 score doi: 10.1093/nar/gkab255
Brenk SWISSADME 2.0 Nb of alert
Natural Product-likeness ADMETLAB2 0.777 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 Accepted Result doi: 10.1093/nar/gkab255
Ghose SWISSADME 0.0 Nb of alert
QED ADMETLAB2 0.455 score doi: 10.1093/nar/gkab255
Muegge SWISSADME 0.0 Nb of alert
Synth ADMETLAB2 3.06 score doi: 10.1093/nar/gkab255
Veber SWISSADME 0.0 Nb of alert
Egan SWISSADME 0.0 Nb of alert
Synth SWISSADME 3.22 score
Fsp3 ADMETLAB2 0.385 score doi: 10.1093/nar/gkab255

Fungi