Oxendolone (Predicted)

Basic Info

FADB-China IDP2300
Molecular NameOxendolone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4076
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9044
Similarity (based on MCS)0.8333
2D StructureNo image
SMILESCCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O
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+0.9797
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8716
P-glycoprotein SubstrateSubstrate0.6450
P-glycoprotein InhibitorInhibitor0.5368
Non-inhibitor0.6636
Renal Organic Cation TransporterNon-inhibitor0.7169
Distribution
Subcellular localizationMitochondria0.6523
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8327
CYP450 2D6 SubstrateNon-substrate0.9182
CYP450 3A4 SubstrateSubstrate0.7666
CYP450 1A2 InhibitorNon-inhibitor0.8755
CYP450 2C9 InhibitorNon-inhibitor0.9389
CYP450 2D6 InhibitorNon-inhibitor0.9235
CYP450 2C19 InhibitorNon-inhibitor0.6569
CYP450 3A4 InhibitorNon-inhibitor0.7129
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5506
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8343
Non-inhibitor0.7190
AMES ToxicityNon AMES toxic0.9406
CarcinogensNon-carcinogens0.9335
Fish ToxicityHigh FHMT0.9887
Tetrahymena Pyriformis ToxicityHigh TPT0.9942
Honey Bee ToxicityHigh HBT0.8560
BiodegradationNot ready biodegradable0.9606
Acute Oral ToxicityIV0.6285
Carcinogenicity (Three-class)Non-required0.4725

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.1101LogS
Caco-2 Permeability1.7865LogPapp, cm/s
Rat Acute Toxicity1.4290LD50, mol/kg
Fish Toxicity0.1389pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.1288pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link