Metenolone (Predicted)

Basic Info

FADB-China IDP2297
Molecular NameMetenolone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4359
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8892
Similarity (based on MCS)0.9130
2D StructureNo image
SMILESCC1=CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C
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+0.9625
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8768
P-glycoprotein SubstrateSubstrate0.6612
P-glycoprotein InhibitorInhibitor0.6044
Non-inhibitor0.7274
Renal Organic Cation TransporterNon-inhibitor0.7803
Distribution
Subcellular localizationMitochondria0.6661
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7922
CYP450 2D6 SubstrateNon-substrate0.8921
CYP450 3A4 SubstrateSubstrate0.7862
CYP450 1A2 InhibitorNon-inhibitor0.8359
CYP450 2C9 InhibitorNon-inhibitor0.8720
CYP450 2D6 InhibitorNon-inhibitor0.9576
CYP450 2C19 InhibitorNon-inhibitor0.7319
CYP450 3A4 InhibitorNon-inhibitor0.8005
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8740
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8860
Non-inhibitor0.6753
AMES ToxicityNon AMES toxic0.9408
CarcinogensNon-carcinogens0.9302
Fish ToxicityHigh FHMT0.9704
Tetrahymena Pyriformis ToxicityHigh TPT0.9861
Honey Bee ToxicityHigh HBT0.8585
BiodegradationNot ready biodegradable0.9493
Acute Oral ToxicityIII0.7922
Carcinogenicity (Three-class)Warning0.4667

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.3291LogS
Caco-2 Permeability1.9426LogPapp, cm/s
Rat Acute Toxicity2.5228LD50, mol/kg
Fish Toxicity0.4514pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.8014pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link