11a-Hydroxy-estr-4-ene-3,17-dione (Predicted)

Basic Info

FADB-China IDP2738
Molecular Name11a-Hydroxy-estr-4-ene-3,17-dione
Basis for prediction Androstenedione
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5395
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7299
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC12CC(O)C3C4CCC(=O)C=C4CCC3C1CCC2=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+0.9438
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8286
P-glycoprotein SubstrateSubstrate0.6907
P-glycoprotein InhibitorNon-inhibitor0.5246
Non-inhibitor0.9144
Renal Organic Cation TransporterNon-inhibitor0.7286
Distribution
Subcellular localizationMitochondria0.7937
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7709
CYP450 2D6 SubstrateNon-substrate0.9268
CYP450 3A4 SubstrateSubstrate0.7116
CYP450 1A2 InhibitorNon-inhibitor0.8650
CYP450 2C9 InhibitorNon-inhibitor0.9234
CYP450 2D6 InhibitorNon-inhibitor0.9466
CYP450 2C19 InhibitorNon-inhibitor0.8809
CYP450 3A4 InhibitorNon-inhibitor0.8985
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9047
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8704
Non-inhibitor0.7699
AMES ToxicityNon AMES toxic0.9229
CarcinogensNon-carcinogens0.9516
Fish ToxicityHigh FHMT0.9929
Tetrahymena Pyriformis ToxicityHigh TPT0.8820
Honey Bee ToxicityHigh HBT0.8017
BiodegradationNot ready biodegradable0.9646
Acute Oral ToxicityIII0.6275
Carcinogenicity (Three-class)Non-required0.4392

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2493LogS
Caco-2 Permeability1.5647LogPapp, cm/s
Rat Acute Toxicity2.0015LD50, mol/kg
Fish Toxicity0.4599pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7198pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link