Epinandrolone (Predicted)

Basic Info

FADB-China IDP2285
Molecular NameEpinandrolone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4211
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8989
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O
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+0.9606
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8764
P-glycoprotein SubstrateSubstrate0.6517
P-glycoprotein InhibitorNon-inhibitor0.5165
Non-inhibitor0.9069
Renal Organic Cation TransporterNon-inhibitor0.7054
Distribution
Subcellular localizationMitochondria0.7083
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7836
CYP450 2D6 SubstrateNon-substrate0.9018
CYP450 3A4 SubstrateSubstrate0.7424
CYP450 1A2 InhibitorNon-inhibitor0.8304
CYP450 2C9 InhibitorNon-inhibitor0.9319
CYP450 2D6 InhibitorNon-inhibitor0.9516
CYP450 2C19 InhibitorInhibitor0.5073
CYP450 3A4 InhibitorNon-inhibitor0.9088
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8700
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8616
Non-inhibitor0.7227
AMES ToxicityNon AMES toxic0.9353
CarcinogensNon-carcinogens0.9534
Fish ToxicityHigh FHMT0.9851
Tetrahymena Pyriformis ToxicityHigh TPT0.9340
Honey Bee ToxicityHigh HBT0.8288
BiodegradationNot ready biodegradable0.9013
Acute Oral ToxicityIII0.5637
Carcinogenicity (Three-class)Warning0.4674

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.3858LogS
Caco-2 Permeability1.8536LogPapp, cm/s
Rat Acute Toxicity1.6594LD50, mol/kg
Fish Toxicity0.5111pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.6377pIGC50, ug/L

References

TitleData Sources
Source ToxinDB, OpenFoodTox, ToxCast & Tox21 Chemicals
PubChem LinkURL Link