(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL (Predicted)

Basic Info

FADB-China IDP2746
Molecular Name(3BETA,7BETA)-CHOLEST-5-ENE-3,7-DIOL
Basis for prediction 4-Androstene-3,17-diol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4633
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8658
Similarity (based on MCS)0.4706
2D StructureNo image
SMILESCC(C)CCCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9469
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8723
P-glycoprotein SubstrateSubstrate0.7245
P-glycoprotein InhibitorNon-inhibitor0.6446
Inhibitor0.6131
Renal Organic Cation TransporterNon-inhibitor0.7719
Distribution
Subcellular localizationMitochondria0.5918
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8252
CYP450 2D6 SubstrateNon-substrate0.8744
CYP450 3A4 SubstrateSubstrate0.7944
CYP450 1A2 InhibitorNon-inhibitor0.8907
CYP450 2C9 InhibitorNon-inhibitor0.9270
CYP450 2D6 InhibitorNon-inhibitor0.9429
CYP450 2C19 InhibitorNon-inhibitor0.8107
CYP450 3A4 InhibitorNon-inhibitor0.8517
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5193
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8189
Non-inhibitor0.7523
AMES ToxicityNon AMES toxic0.7963
CarcinogensNon-carcinogens0.9277
Fish ToxicityHigh FHMT0.9898
Tetrahymena Pyriformis ToxicityHigh TPT0.9959
Honey Bee ToxicityHigh HBT0.8505
BiodegradationNot ready biodegradable0.9871
Acute Oral ToxicityIII0.6859
Carcinogenicity (Three-class)Non-required0.5928

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5996LogS
Caco-2 Permeability1.4769LogPapp, cm/s
Rat Acute Toxicity3.0155LD50, mol/kg
Fish Toxicity0.3032pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1422pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link