Delta1-dihydrotestosterone (Predicted)

Basic Info

FADB-China IDP2307
Molecular NameDelta1-dihydrotestosterone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4026
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8267
Similarity (based on MCS)0.9545
2D StructureNo image
SMILESCC12C=CC(=O)CC1CCC1C2CCC2(C)C(O)CCC12
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+0.9835
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8943
P-glycoprotein SubstrateSubstrate0.6036
P-glycoprotein InhibitorNon-inhibitor0.5133
Non-inhibitor0.8114
Renal Organic Cation TransporterNon-inhibitor0.7910
Distribution
Subcellular localizationMitochondria0.6709
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7459
CYP450 2D6 SubstrateNon-substrate0.9292
CYP450 3A4 SubstrateSubstrate0.7431
CYP450 1A2 InhibitorNon-inhibitor0.7338
CYP450 2C9 InhibitorNon-inhibitor0.9397
CYP450 2D6 InhibitorNon-inhibitor0.9672
CYP450 2C19 InhibitorNon-inhibitor0.8086
CYP450 3A4 InhibitorNon-inhibitor0.8474
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9330
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9314
Non-inhibitor0.6661
AMES ToxicityNon AMES toxic0.9268
CarcinogensNon-carcinogens0.9287
Fish ToxicityHigh FHMT0.9843
Tetrahymena Pyriformis ToxicityHigh TPT0.9857
Honey Bee ToxicityHigh HBT0.7975
BiodegradationNot ready biodegradable0.9830
Acute Oral ToxicityIII0.7590
Carcinogenicity (Three-class)Non-required0.4857

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.2768LogS
Caco-2 Permeability1.8966LogPapp, cm/s
Rat Acute Toxicity2.0714LD50, mol/kg
Fish Toxicity0.9757pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.9242pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link