Vioxanthin

  • Formula: C30H26O10

  • Molecular weight: 546.50

  • Smiles: CC1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O)OC)O)C(=O)O1

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Vioxanthin

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

Names

  • Mycotoxin name: Vioxanthin

  • First synonym: Vioxanthin

  • Synonyms: Vioxanthin, UNII-9C67W47A7M, 15447-05-9, CHEMBL1834754, 9C67W47A7M, Tf-26Vx, Antibiotic Tf26Vx, DTXSID001017880, BDBM50355088, NSC729023, NSC 729023, NSC-729023, (3R)-8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one, Q27272343, "(8,8-Bi-1H-naphtho(2,3-c)pyran)-1,1-dione, 3,3,4,4-tetrahydro-9,910,10-tetrahydroxy-7,7-dimethoxy-3,3-dimethyl-, (R-(R*,R*))-", "(R-(R*,R*))-3,3,4,4-Tetrahydro-9,910,10-tetrahydroxy-7,7-dimethoxy-3,3-dimethyl- (8,8-bi-1H-naphtho(2,3-c)pyran)-1,1-dione", "[8,3-c]pyran-1,1-dione, 3,34,4-tetra~ hydro-9,9,10,10-tetrahydroxy-7,7-dimethoxy-3,3-dimethyl-, [R-(R*,R*)]-"

Identifiers / External links

Structure

  • Smiles: CC1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O)OC)O)C(=O)O1

  • Isomeric smiles: C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C)C=C5C=C4OC)O)O)OC)O)C(=O)O1

  • Inchi: InChI=1S/C30H26O10/c1-11-5-13-7-15-9-17(37-3)23(27(33)19(15)25(31)21(13)29(35)39-11)24-18(38-4)10-16-8-14-6-12(2)40-30(36)22(14)26(32)20(16)28(24)34/h7-12,31-34H,5-6H2,1-4H3/t11-,12-/m1/s1

  • Inchikey: CJKYODJTBJDEJI-VXGBXAGGSA-N

  • 2D structure:

  • 3D structure:

UV spectrometer properties

  • Retention time: 25.24

  • Retention index: 1273

  • Peak symmetry: 1.30

  • UV absorption: 224(27), 268(100), 310(12), 376(23)

  • Predominant sensibility factor: 423, 484(90), 467(75), 528(70), 547(30)

  • Relative sensibility factor: 0.02000

Physico-chemical properties

  • Formula: C30H26O10

  • Molecular weight: 546.50

  • Monoisotopic mass: 546.15259702

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference
nHet ADMETLAB2 10.0 doi: 10.1093/nar/gkab255
LogP SWISSADME iLOGP 3.8 Log(mol.L)
fChar ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP SWISSADME XLOGP3 6.31 Log(mol.L)
nRig ADMETLAB2 34.0 doi: 10.1093/nar/gkab255
LogP SWISSADME WLOGP 4.7 Log(mol.L)
MW ADMETLAB2 546.15 doi: 10.1093/nar/gkab255
nHAt SWISSADME 40.0
LogP SWISSADME MLOGP 2.01 Log(mol.L)
MW SWISSADME 546.52
Flex ADMETLAB2 0.088 doi: 10.1093/nar/gkab255
LogP SWISSADME Silicos-IT Log P 4.78 Log(mol.L)
MW PKCSM 546.528 doi: 10.1021/acs.jmedchem.5b00104
nStereo ADMETLAB2 2.0 doi: 10.1093/nar/gkab255
LogS ADMETLAB2 -3.71 Log(mol.L) doi: 10.1093/nar/gkab255
RatioCsp3 SWISSADME 0.27
LogD7.4 ADMETLAB2 2.612 Log(mol.L) doi: 10.1093/nar/gkab255
LogS ADMETSAR ESOL -4.2252 Log(mol.L) DOI: 10.1093/bioinformatics/bty707
nARO SWISSADME 20.0
VDW_Vol ADMETLAB2 532.362 doi: 10.1093/nar/gkab255
LogS PKCSM Ali -2.899 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHA ADMETLAB2 10.0 doi: 10.1093/nar/gkab255
Dens ADMETLAB2 1.026 doi: 10.1093/nar/gkab255
LogS VEGA ESOL -6.0 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nHA SWISSADME 10.0
VSA PKCSM 227.444 doi: 10.1021/acs.jmedchem.5b00104
LogS SWISSADME ESOL -7.38 Log(mol.L)
nHA PKCSM 10.0 doi: 10.1021/acs.jmedchem.5b00104
Mref SWISSADME 145.84
LogS SWISSADME ALI -9.29 Log(mol.L)
nHD SWISSADME 4.0
TPSA ADMETLAB2 151.98 doi: 10.1093/nar/gkab255
LogS SWISSADME Silicos-IT -7.22 Log(mol.L)
nHD ADMETLAB2 4.0 doi: 10.1093/nar/gkab255
TPSA SWISSADME 151.98
nHD PKCSM 4.0 doi: 10.1021/acs.jmedchem.5b00104
nRot ADMETLAB2 3.0 doi: 10.1093/nar/gkab255
LogP ADMETLAB2 6.101 Log(mol.L) doi: 10.1093/nar/gkab255
nRot SWISSADME 3.0
LogP VEGA Meylan-Kowwi 8.24 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRot PKCSM 3.0 doi: 10.1021/acs.jmedchem.5b00104
LogP VEGA MLogP 2.02 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRing ADMETLAB2 6.0 doi: 10.1093/nar/gkab255
LogP VEGA ALogP 4.68 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 4.7024 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference
Metabolism CYP2C19-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Pgp Inhibitor VEGA Not predicted 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/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution CNS permeability PKCSM 0.2754 (µL/min/g brain) doi: 10.1021/acs.jmedchem.5b00104
Metabolism CYP3A4-sub ADMETSAR Active 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/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution BBB permeant PKCSM 0.0132 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 8.1518 % doi: 10.1093/nar/gkab255
Absorption HOB ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Pgp II Inhibitor PKCSM Active 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 5.1404 ml/min/kg bw doi: 10.1021/acs.jmedchem.5b00104
Distribution PPB ADMETLA2 93.3222 % doi: 10.3389/fphar.2017.00889
Distribution Kab VEGA 1.9953 Adipose/blood partition coefficient (no unit) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Transporter Pgp Inhibitor ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter BRCP-inh ADMETSAR Active 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 0.3311 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 4.529 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 83.222 % of Absorption doi: 10.1021/acs.jmedchem.5b00104
Absorption Kp VEGA Potts and Guy method 0.5404 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
Absorption HIA ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Pgp Inhibitor ADMETLAB2 Active 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 0.6091 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 7.0795 10-6 cm/s
Absorption MDCK Permeability ADMETLAB2 17.4653 10-6 cm/s doi: 10.1093/nar/gkab255
Metabolism CYP2D6-inh ADMETSAR - Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Metabolism CYP2C9-inh SWISSADME Active Active/"-" = Inactive/Not predicted
Distribution FU PKCSM 34.5 % doi: 10.1021/acs.jmedchem.5b00104
Transporter Pgp I Inhibitor PKCSM Active 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 0.5113 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/"-" = 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/"-" = 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 4.695 ml/min/kg bw doi: 10.1093/nar/gkab255
Transporter Pgp substrate VEGA Not predicted Active/"-" = Inactive/Not predicted https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Transporter BSEP-inh ADMETSAR Active 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 3.3574 10-6 cm/s doi: 10.1093/nar/gkab255
Excretion T1/2 VEGA 4.9774 h https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Transporter Pgp substrate vNN-ADMET Active 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 0.341 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/"-" = Inactive/Not predicted
Metabolism UGT activity ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Transporter Renal OCT2 substrate PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference
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 3.0667 mg/Kg of bw /day doi: 10.3389/fphar.2017.00889.
Cell toxicology Response to Stress HSE ADMETLAB2 Active 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 4269.7259 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 3.0 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 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 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/"-" = 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 Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Organ toxicology Cardiotoxicity hERG Blocker ADMETSAR Active Active/"-" = Inactive/Not predicted DOI: 10.1093/bioinformatics/bty707
Cell toxicology Genome Instability ATAD5 ADMETLAB2 Active 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/"-" = 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 0.0 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/"-" = 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/"-" = 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 0.0158 mg/kg-day https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Endocrine Disruption AR ADMETLAB2 - doi: 10.1093/nar/gkab255
Organ toxicology Cardiotoxicity hERG Blocker vNN-ADMET - Active/"-" = Inactive/Not predicted doi: 10.3389/fphar.2017.00889.
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 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 1.982 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 -0.9703 [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
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 0.4467 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 1091.4403 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
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 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/"-" = 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/"-" = 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 81.903 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 -13.6922 [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/"-" = 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 821.4606 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 352.3709 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 2283.5599 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 Active 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
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 2820.66 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/
Endocrine Disruption PPARg ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
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/

Select an endpoint:

Endpoint Tool Value Unit Comments Reference
Brenk SWISSADME 1.0 Nb of alert
Natural Product-likeness ADMETLAB2 0.876 score doi: 10.1093/nar/gkab255
Alarm_NMR ADMETLAB2 2.0 Nb of alert doi: 10.1093/nar/gkab255
Leadlikeness SWISSADME 2.0 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 Rejected Result doi: 10.1093/nar/gkab255
Lipinski SWISSADME 1.0 Nb of alert
Pfizer ADMETLAB2 Accepted Result doi: 10.1093/nar/gkab255
GSK ADMETLAB2 Rejected Result doi: 10.1093/nar/gkab255
GoldenTriangle ADMETLAB2 Rejected Result doi: 10.1093/nar/gkab255
Ghose SWISSADME 2.0 Nb of alert
QED ADMETLAB2 0.266 score doi: 10.1093/nar/gkab255
Synth ADMETLAB2 4.06 score doi: 10.1093/nar/gkab255
Veber SWISSADME 1.0 Nb of alert
Egan SWISSADME 1.0 Nb of alert
Synth SWISSADME 4.65 score
Fsp3 ADMETLAB2 0.267 score doi: 10.1093/nar/gkab255
Muegge SWISSADME 2.0 Nb of alert
MCE-18 ADMETLAB2 122.0 score doi: 10.1093/nar/gkab255
Bioavailability Score SWISSADME 0.55 Probability

Fungi