Ustiloxin b

  • Formula: C26H39N5O12S

  • Molecular weight: 645.70

  • Smiles: CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C)C(=O)NCC(=O)O)C

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Ustiloxin b

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

Names

  • Mycotoxin name: Ustiloxin b

  • First synonym: Ustiloxin b

  • Synonyms: Ustiloxin B, 151841-41-7, DTXSID401017606

Identifiers / External links

Structure

  • Smiles: CCC1(C(NC(=O)C(NC(=O)C(C(C2=CC(=C(C=C2S(=O)CC(CC(C(=O)O)N)O)O)O1)O)NC)C)C(=O)NCC(=O)O)C

  • Isomeric smiles: CC[C@@]1([C@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C2=CC(=C(C=C2S(=O)C[C@H](C[C@@H](C(=O)O)N)O)O)O1)O)NC)C)C(=O)NCC(=O)O)C

  • Inchi: InChI=1S/C26H39N5O12S/c1-5-26(3)21(24(39)29-9-18(34)35)31-22(37)11(2)30-23(38)19(28-4)20(36)13-7-16(43-26)15(33)8-17(13)44(42)10-12(32)6-14(27)25(40)41/h7-8,11-12,14,19-21,28,32-33,36H,5-6,9-10,27H2,1-4H3,(H,29,39)(H,30,38)(H,31,37)(H,34,35)(H,40,41)/t11-,12-,14-,19-,20+,21+,26+,44?/m0/s1

  • Inchikey: BISPUFPESHDUKH-CEALTDAMSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C26H39N5O12S

  • Molecular weight: 645.70

  • Monoisotopic mass: 645.23159287

Select an endpoint:

Endpoint Tool QSAR ID Value Unit Comments Reference
LogS ADMETLAB2 -1.431 Log(mol.L) doi: 10.1093/nar/gkab255
RatioCsp3 SWISSADME 0.58
LogD7.4 ADMETLAB2 -1.283 Log(mol.L) doi: 10.1093/nar/gkab255
LogS ADMETSAR ESOL -2.998 Log(mol.L) DOI: 10.1093/bioinformatics/bty707
nARO SWISSADME 6.0
VDW_Vol ADMETLAB2 599.023 doi: 10.1093/nar/gkab255
LogS PKCSM Ali -2.883 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHA ADMETLAB2 17.0 doi: 10.1093/nar/gkab255
Dens ADMETLAB2 1.077 doi: 10.1093/nar/gkab255
LogS VEGA ESOL -1.96 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nHA SWISSADME 14.0
VSA PKCSM 254.53 doi: 10.1021/acs.jmedchem.5b00104
LogS SWISSADME ESOL 1.76 Log(mol.L)
nHA PKCSM 12.0 doi: 10.1021/acs.jmedchem.5b00104
Mref SWISSADME 160.18
LogS SWISSADME ALI 2.11 Log(mol.L)
nHD SWISSADME 10.0
TPSA ADMETLAB2 292.93 doi: 10.1093/nar/gkab255
LogS SWISSADME Silicos-IT -2.67 Log(mol.L)
nHD ADMETLAB2 11.0 doi: 10.1093/nar/gkab255
TPSA SWISSADME 306.15
nHD PKCSM 10.0 doi: 10.1021/acs.jmedchem.5b00104
nRot ADMETLAB2 12.0 doi: 10.1093/nar/gkab255
LogP ADMETLAB2 -3.588 Log(mol.L) doi: 10.1093/nar/gkab255
nRot SWISSADME 12.0
LogP VEGA Meylan-Kowwi -5.0 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRot PKCSM 11.0 doi: 10.1021/acs.jmedchem.5b00104
LogP VEGA MLogP -2.74 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
nRing ADMETLAB2 2.0 doi: 10.1093/nar/gkab255
LogP VEGA ALogP -2.73 Log(mol.L) https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
MaxRing ADMETLAB2 15.0 doi: 10.1093/nar/gkab255
LogP PKCSM iLOGP -2.9645 Log(mol.L) doi: 10.1021/acs.jmedchem.5b00104
nHet ADMETLAB2 18.0 doi: 10.1093/nar/gkab255
LogP SWISSADME iLOGP 0.68 Log(mol.L)
fChar ADMETLAB2 0.0 doi: 10.1093/nar/gkab255
LogP SWISSADME XLOGP3 -7.8 Log(mol.L)
nRig ADMETLAB2 22.0 doi: 10.1093/nar/gkab255
LogP SWISSADME WLOGP -3.18 Log(mol.L)
MW ADMETLAB2 645.23 doi: 10.1093/nar/gkab255
nHAt SWISSADME 44.0
LogP SWISSADME MLOGP -5.77 Log(mol.L)
MW SWISSADME 645.68
Flex ADMETLAB2 0.545 doi: 10.1093/nar/gkab255
LogP SWISSADME Silicos-IT Log P -2.58 Log(mol.L)
MW PKCSM 645.688 doi: 10.1021/acs.jmedchem.5b00104
nStereo ADMETLAB2 8.0 doi: 10.1093/nar/gkab255

Select an endpoint:

Category Endpoint Tool QSAR ID Value Unit Comments Reference
Distribution CNS permeability PKCSM 0.0065 (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 Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Distribution BBB permeant PKCSM 0.0043 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 74.3283 % 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/"-" = Inactive/Not predicted
Metabolism CYP3A4-inh PKCSM - Active/"-" = Inactive/Not predicted doi: 10.1021/acs.jmedchem.5b00104
Excretion CL PKCSM 0.4645 ml/min/kg bw doi: 10.1021/acs.jmedchem.5b00104
Distribution PPB ADMETLA2 28.3432 % doi: 10.3389/fphar.2017.00889
Distribution Kab VEGA 0.5469 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/"-" = 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 0.5176 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 0.3499 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 0.0 % of Absorption doi: 10.1021/acs.jmedchem.5b00104
Absorption Kp VEGA Potts and Guy method 0.0 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 0.002 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 0.0 10-6 cm/s
Absorption MDCK Permeability ADMETLAB2 35.4414 10-6 cm/s doi: 10.1093/nar/gkab255
Metabolism CYP2C9-inh SWISSADME - Active/"-" = Inactive/Not predicted
Distribution FU PKCSM 49.5 % 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 0.5113 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 1.824 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 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 0.0964 10-6 cm/s doi: 10.1093/nar/gkab255
Excretion T1/2 VEGA 1.6788 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/"-" = 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 0.404 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
Metabolism CYP3A4-inh ADMETLAB2 - Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Transporter Pgp substrate ADMETSAR Active 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
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

Select an endpoint:

Category Sub category Endpoint Tool QSAR ID Value Unit Comments Reference
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/
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 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/"-" = 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/"-" = 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/"-" = 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 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/
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/"-" = 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 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 Lysosomes DOI: 10.1093/bioinformatics/bty707
Carcinogenicity inhal carcino VEGA 0.0009 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 10.765 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 -8.1292 [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 6.0 nomber of alert doi: 10.1093/nar/gkab255
Carcinogenicity oral carcino VEGA 0.001 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 8749.8378 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 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 - Agonist/Antagonist/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Organ toxicology Hepatotoxicity Liver NOAEL VEGA 782.5282 mg/kg bw /d https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
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 Active/"-" = Inactive/Not predicted doi: 10.1093/nar/gkab255
Carcinogenicity Fem rat carcino VEGA -5.8066 [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 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 882.5913 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 9120.1084 mg/kg of bw/day https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/
Organ toxicology Hepatotoxicity PPARa up liver stea VEGA Active 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 1770.2015 mg/kg of bw doi: 10.1021/acs.jmedchem.5b00104
Organ toxicology Hepatotoxicity H-HT VEGA Active 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 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 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/
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 6.5333 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 324563.7406 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 Acyl Transfer Agents Alerts https://www.vegahub.eu/portfolio-item/vega-qsar-models-qrmf/

Select an endpoint:

Endpoint Tool Value Unit Comments Reference
PAINS SWISSADME 0.0 Nb of alert
Lipinski ADMETLAB2 Rejected Result doi: 10.1093/nar/gkab255
Lipinski SWISSADME 3.0 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 4.0 Nb of alert
QED ADMETLAB2 0.107 score doi: 10.1093/nar/gkab255
Synth ADMETLAB2 6.828 score doi: 10.1093/nar/gkab255
Veber SWISSADME 2.0 Nb of alert
Egan SWISSADME 1.0 Nb of alert
Synth SWISSADME 7.45 score
Fsp3 ADMETLAB2 0.577 score doi: 10.1093/nar/gkab255
Muegge SWISSADME 5.0 Nb of alert
Bioavailability Score SWISSADME 0.17 Probability
MCE-18 ADMETLAB2 81.098 score doi: 10.1093/nar/gkab255
Natural Product-likeness ADMETLAB2 1.289 score doi: 10.1093/nar/gkab255
Brenk SWISSADME 0.0 Nb of alert
Alarm_NMR ADMETLAB2 4.0 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 1.0 Nb of alert doi: 10.1093/nar/gkab255
PAINS ADMETLAB2 0.0 Nb of alert doi: 10.1093/nar/gkab255