4-Hydroxy-19-nortestosterone (Predicted)

Basic Info

FADB-China IDP2310
Molecular Name4-Hydroxy-19-nortestosterone
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3636
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7483
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESCC12CCC3C4CCC(=O)C(O)=C4CCC3C1CCC2O
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+0.8917
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8787
P-glycoprotein SubstrateSubstrate0.7659
P-glycoprotein InhibitorNon-inhibitor0.6765
Non-inhibitor0.9144
Renal Organic Cation TransporterNon-inhibitor0.7515
Distribution
Subcellular localizationMitochondria0.8046
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8165
CYP450 2D6 SubstrateNon-substrate0.8980
CYP450 3A4 SubstrateSubstrate0.7343
CYP450 1A2 InhibitorNon-inhibitor0.8530
CYP450 2C9 InhibitorNon-inhibitor0.9185
CYP450 2D6 InhibitorNon-inhibitor0.9418
CYP450 2C19 InhibitorNon-inhibitor0.7704
CYP450 3A4 InhibitorNon-inhibitor0.9217
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8687
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9582
Non-inhibitor0.6257
AMES ToxicityNon AMES toxic0.8994
CarcinogensNon-carcinogens0.9568
Fish ToxicityHigh FHMT0.9871
Tetrahymena Pyriformis ToxicityHigh TPT0.9519
Honey Bee ToxicityHigh HBT0.7945
BiodegradationNot ready biodegradable0.9674
Acute Oral ToxicityIV0.6176
Carcinogenicity (Three-class)Non-required0.4253

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.4977LogS
Caco-2 Permeability1.5520LogPapp, cm/s
Rat Acute Toxicity1.8869LD50, mol/kg
Fish Toxicity0.8872pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.7621pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link