Oxymetholone (Predicted)

Basic Info

FADB-China IDP2731
Molecular NameOxymetholone
Basis for prediction Methasterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7607
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7285
Similarity (based on MCS)0.8800
2D StructureNo image
SMILESCC12CC(=CO)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)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+0.9151
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8311
P-glycoprotein SubstrateSubstrate0.7617
P-glycoprotein InhibitorNon-inhibitor0.7337
Non-inhibitor0.8281
Renal Organic Cation TransporterNon-inhibitor0.8093
Distribution
Subcellular localizationMitochondria0.6936
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8276
CYP450 2D6 SubstrateNon-substrate0.8950
CYP450 3A4 SubstrateSubstrate0.7537
CYP450 1A2 InhibitorNon-inhibitor0.8382
CYP450 2C9 InhibitorNon-inhibitor0.8566
CYP450 2D6 InhibitorNon-inhibitor0.9640
CYP450 2C19 InhibitorNon-inhibitor0.8634
CYP450 3A4 InhibitorNon-inhibitor0.8056
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8777
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9326
Non-inhibitor0.7348
AMES ToxicityNon AMES toxic0.9132
CarcinogensNon-carcinogens0.9283
Fish ToxicityHigh FHMT0.9805
Tetrahymena Pyriformis ToxicityHigh TPT0.9876
Honey Bee ToxicityHigh HBT0.8468
BiodegradationNot ready biodegradable0.9841
Acute Oral ToxicityI0.4757
Carcinogenicity (Three-class)Warning0.5262

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.8961LogS
Caco-2 Permeability1.7267LogPapp, cm/s
Rat Acute Toxicity3.6698LD50, mol/kg
Fish Toxicity0.6737pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8271pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link