4-Androstenediol (Predicted)

Basic Info

FADB-China IDP2312
Molecular Name4-Androstenediol
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5065
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7277
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESCC12CCC(O)C=C1CCC1C2CCC2(C)C(O)CCC12
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+0.9451
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8918
P-glycoprotein SubstrateSubstrate0.6937
P-glycoprotein InhibitorNon-inhibitor0.6917
Non-inhibitor0.9113
Renal Organic Cation TransporterNon-inhibitor0.7501
Distribution
Subcellular localizationMitochondria0.5425
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8402
CYP450 2D6 SubstrateNon-substrate0.8948
CYP450 3A4 SubstrateSubstrate0.7593
CYP450 1A2 InhibitorNon-inhibitor0.7389
CYP450 2C9 InhibitorNon-inhibitor0.9327
CYP450 2D6 InhibitorNon-inhibitor0.9268
CYP450 2C19 InhibitorNon-inhibitor0.7832
CYP450 3A4 InhibitorNon-inhibitor0.8505
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.7223
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8493
Non-inhibitor0.6626
AMES ToxicityNon AMES toxic0.9194
CarcinogensNon-carcinogens0.9370
Fish ToxicityHigh FHMT0.9612
Tetrahymena Pyriformis ToxicityHigh TPT0.8856
Honey Bee ToxicityHigh HBT0.8283
BiodegradationNot ready biodegradable0.9606
Acute Oral ToxicityIII0.5729
Carcinogenicity (Three-class)Non-required0.4138

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.3281LogS
Caco-2 Permeability1.6276LogPapp, cm/s
Rat Acute Toxicity2.2291LD50, mol/kg
Fish Toxicity0.7255pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7382pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link