Methyltestosterone (Predicted)

Basic Info

FADB-China IDP2324
Molecular NameMethyltestosterone
Basis for prediction Fluoxymesterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.6000
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.6332
Similarity (based on MCS)0.9167
2D StructureNo image
SMILESCC12CCC(=O)C=C1CCC1C2CCC2(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+0.9774
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8737
P-glycoprotein SubstrateSubstrate0.6431
P-glycoprotein InhibitorInhibitor0.5981
Non-inhibitor0.7320
Renal Organic Cation TransporterNon-inhibitor0.7570
Distribution
Subcellular localizationMitochondria0.7029
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8075
CYP450 2D6 SubstrateNon-substrate0.8604
CYP450 3A4 SubstrateSubstrate0.7916
CYP450 1A2 InhibitorNon-inhibitor0.8619
CYP450 2C9 InhibitorNon-inhibitor0.8844
CYP450 2D6 InhibitorNon-inhibitor0.9510
CYP450 2C19 InhibitorNon-inhibitor0.6629
CYP450 3A4 InhibitorNon-inhibitor0.8713
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8711
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8860
Non-inhibitor0.7219
AMES ToxicityNon AMES toxic0.9429
CarcinogensNon-carcinogens0.9361
Fish ToxicityHigh FHMT0.9843
Tetrahymena Pyriformis ToxicityHigh TPT0.9856
Honey Bee ToxicityHigh HBT0.8578
BiodegradationNot ready biodegradable0.9494
Acute Oral ToxicityIII0.8143
Carcinogenicity (Three-class)Warning0.4727

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.4034LogS
Caco-2 Permeability1.9466LogPapp, cm/s
Rat Acute Toxicity2.0516LD50, mol/kg
Fish Toxicity0.4580pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7885pIGC50, ug/L

References

TitleData Sources
Source DrugBank, National Health Commission of the People's Republic of China, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link