5-beta-DIHYDROTESTOSTERONE (Predicted)

Basic Info

FADB-China IDP2727
Molecular Name5-beta-DIHYDROTESTOSTERONE
Basis for prediction Methasterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5513
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8858
Similarity (based on MCS)0.9130
2D StructureNo image
SMILESCC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O
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+0.9818
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8846
P-glycoprotein SubstrateSubstrate0.5700
P-glycoprotein InhibitorNon-inhibitor0.5631
Non-inhibitor0.8460
Renal Organic Cation TransporterNon-inhibitor0.7884
Distribution
Subcellular localizationMitochondria0.6935
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7715
CYP450 2D6 SubstrateNon-substrate0.9300
CYP450 3A4 SubstrateSubstrate0.7314
CYP450 1A2 InhibitorNon-inhibitor0.6853
CYP450 2C9 InhibitorNon-inhibitor0.9071
CYP450 2D6 InhibitorNon-inhibitor0.9710
CYP450 2C19 InhibitorNon-inhibitor0.9025
CYP450 3A4 InhibitorNon-inhibitor0.8546
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9647
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9444
Non-inhibitor0.5760
AMES ToxicityNon AMES toxic0.9414
CarcinogensNon-carcinogens0.9182
Fish ToxicityHigh FHMT0.9491
Tetrahymena Pyriformis ToxicityHigh TPT0.9388
Honey Bee ToxicityHigh HBT0.7636
BiodegradationNot ready biodegradable0.9686
Acute Oral ToxicityIII0.7855
Carcinogenicity (Three-class)Non-required0.5215

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.0976LogS
Caco-2 Permeability1.8611LogPapp, cm/s
Rat Acute Toxicity1.9757LD50, mol/kg
Fish Toxicity1.4336pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5436pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxinDB, T3DB, ToxCast & Tox21 Chemicals
PubChem LinkURL Link