Ethyl, 1-hydroxy- (Predicted)

Basic Info

FADB-China IDP1011
Molecular NameEthyl, 1-hydroxy-
Basis for prediction Alcohol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.3333
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)1.0000
2D StructureNo image
SMILESC[CH]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+0.9698
Human Intestinal AbsorptionHIA+0.9867
Caco-2 PermeabilityCaco2+0.7033
P-glycoprotein SubstrateNon-substrate0.8392
P-glycoprotein InhibitorNon-inhibitor0.9842
Non-inhibitor0.9878
Renal Organic Cation TransporterNon-inhibitor0.9362
Distribution
Subcellular localizationLysosome0.4950
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7600
CYP450 2D6 SubstrateNon-substrate0.9384
CYP450 3A4 SubstrateNon-substrate0.8074
CYP450 1A2 InhibitorNon-inhibitor0.8967
CYP450 2C9 InhibitorNon-inhibitor0.9646
CYP450 2D6 InhibitorNon-inhibitor0.9763
CYP450 2C19 InhibitorNon-inhibitor0.9712
CYP450 3A4 InhibitorNon-inhibitor0.9847
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9685
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9410
Non-inhibitor0.9751
AMES ToxicityNon AMES toxic0.9347
CarcinogensCarcinogens 0.7234
Fish ToxicityLow FHMT0.6965
Tetrahymena Pyriformis ToxicityLow TPT0.8820
Honey Bee ToxicityHigh HBT0.8137
BiodegradationReady biodegradable0.6698
Acute Oral ToxicityIV0.5239
Carcinogenicity (Three-class)Non-required0.6238

ADMET -- Regression

Model Value Unit
Aqueous solubility0.9788LogS
Caco-2 Permeability1.3342LogPapp, cm/s
Rat Acute Toxicity1.5169LD50, mol/kg
Fish Toxicity3.0043pLC50, mg/L
Tetrahymena Pyriformis Toxicity-2.1127pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link