Ethylestrenol (Predicted)

Basic Info

FADB-China IDP2290
Molecular NameEthylestrenol
Basis for prediction Methyltestosterone
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4258
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8610
Similarity (based on MCS)0.8696
2D StructureNo image
SMILESCCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C
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+0.9876
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.8415
P-glycoprotein SubstrateSubstrate0.6943
P-glycoprotein InhibitorInhibitor0.5427
Non-inhibitor0.8205
Renal Organic Cation TransporterNon-inhibitor0.7538
Distribution
Subcellular localizationLysosome0.5628
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8322
CYP450 2D6 SubstrateNon-substrate0.9092
CYP450 3A4 SubstrateSubstrate0.7296
CYP450 1A2 InhibitorNon-inhibitor0.8767
CYP450 2C9 InhibitorNon-inhibitor0.8723
CYP450 2D6 InhibitorNon-inhibitor0.9163
CYP450 2C19 InhibitorNon-inhibitor0.6126
CYP450 3A4 InhibitorNon-inhibitor0.7518
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.5395
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7664
Non-inhibitor0.6561
AMES ToxicityNon AMES toxic0.9436
CarcinogensNon-carcinogens0.9323
Fish ToxicityHigh FHMT0.9919
Tetrahymena Pyriformis ToxicityHigh TPT0.9857
Honey Bee ToxicityHigh HBT0.8572
BiodegradationNot ready biodegradable0.9786
Acute Oral ToxicityIV0.4975
Carcinogenicity (Three-class)Non-required0.5184

ADMET -- Regression

Model Value Unit
Aqueous solubility-4.5246LogS
Caco-2 Permeability1.5542LogPapp, cm/s
Rat Acute Toxicity1.8534LD50, mol/kg
Fish Toxicity-0.0436pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.0679pIGC50, ug/L

References

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