Mestanolone (Predicted)

Basic Info

FADB-China IDP2730
Molecular NameMestanolone
Basis for prediction Methasterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7848
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.9589
Similarity (based on MCS)0.9565
2D StructureNo image
SMILESCC12CCC(=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+0.9840
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8629
P-glycoprotein SubstrateSubstrate0.5627
P-glycoprotein InhibitorInhibitor0.5153
Non-inhibitor0.6722
Renal Organic Cation TransporterNon-inhibitor0.8105
Distribution
Subcellular localizationMitochondria0.6646
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7608
CYP450 2D6 SubstrateNon-substrate0.9117
CYP450 3A4 SubstrateSubstrate0.7529
CYP450 1A2 InhibitorNon-inhibitor0.5000
CYP450 2C9 InhibitorNon-inhibitor0.6907
CYP450 2D6 InhibitorNon-inhibitor0.9731
CYP450 2C19 InhibitorNon-inhibitor0.8725
CYP450 3A4 InhibitorNon-inhibitor0.8587
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9634
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9399
Non-inhibitor0.5786
AMES ToxicityNon AMES toxic0.9326
CarcinogensNon-carcinogens0.8955
Fish ToxicityHigh FHMT0.9491
Tetrahymena Pyriformis ToxicityHigh TPT0.9778
Honey Bee ToxicityHigh HBT0.7898
BiodegradationNot ready biodegradable0.9827
Acute Oral ToxicityIII0.7163
Carcinogenicity (Three-class)Non-required0.5653

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2602LogS
Caco-2 Permeability1.8789LogPapp, cm/s
Rat Acute Toxicity2.2244LD50, mol/kg
Fish Toxicity1.2815pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7654pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link