Androst-4-ene-3,17-dione, 9-hydroxy- (Predicted)

Basic Info

FADB-China IDP2739
Molecular NameAndrost-4-ene-3,17-dione, 9-hydroxy-
Basis for prediction Androstenedione
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6364
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6813
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESCC12CCC3(O)C(CCC4=CC(=O)CCC43C)C1CCC2=O
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+0.9620
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8220
P-glycoprotein SubstrateSubstrate0.6977
P-glycoprotein InhibitorInhibitor0.5847
Non-inhibitor0.9067
Renal Organic Cation TransporterNon-inhibitor0.7627
Distribution
Subcellular localizationMitochondria0.8602
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8235
CYP450 2D6 SubstrateNon-substrate0.9341
CYP450 3A4 SubstrateSubstrate0.7465
CYP450 1A2 InhibitorNon-inhibitor0.9620
CYP450 2C9 InhibitorNon-inhibitor0.9401
CYP450 2D6 InhibitorNon-inhibitor0.9480
CYP450 2C19 InhibitorNon-inhibitor0.8843
CYP450 3A4 InhibitorNon-inhibitor0.8680
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9155
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9146
Non-inhibitor0.7774
AMES ToxicityNon AMES toxic0.9167
CarcinogensNon-carcinogens0.9553
Fish ToxicityHigh FHMT0.9928
Tetrahymena Pyriformis ToxicityHigh TPT0.9361
Honey Bee ToxicityHigh HBT0.8174
BiodegradationNot ready biodegradable0.9522
Acute Oral ToxicityIII0.4405
Carcinogenicity (Three-class)Warning0.4546

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.9510LogS
Caco-2 Permeability1.6227LogPapp, cm/s
Rat Acute Toxicity1.9053LD50, mol/kg
Fish Toxicity0.5831pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6772pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link