Ethanol, reaction products with ammonia, distn. residues (Predicted)

Basic Info

FADB-China IDP0011
Molecular NameEthanol, reaction products with ammonia, distn. residues
Basis for prediction Alcohol
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.8571
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.7500
2D StructureNo image
SMILESCCO.N
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+0.8745
Human Intestinal AbsorptionHIA+0.9909
Caco-2 PermeabilityCaco2+0.6021
P-glycoprotein SubstrateNon-substrate0.7865
P-glycoprotein InhibitorNon-inhibitor0.9752
Non-inhibitor0.9394
Renal Organic Cation TransporterNon-inhibitor0.9191
Distribution
Subcellular localizationLysosome0.7422
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8092
CYP450 2D6 SubstrateNon-substrate0.8744
CYP450 3A4 SubstrateNon-substrate0.8239
CYP450 1A2 InhibitorNon-inhibitor0.7846
CYP450 2C9 InhibitorNon-inhibitor0.8731
CYP450 2D6 InhibitorNon-inhibitor0.9529
CYP450 2C19 InhibitorNon-inhibitor0.9263
CYP450 3A4 InhibitorNon-inhibitor0.9309
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8397
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9204
Non-inhibitor0.9427
AMES ToxicityNon AMES toxic0.8990
CarcinogensCarcinogens 0.7166
Fish ToxicityLow FHMT0.7858
Tetrahymena Pyriformis ToxicityLow TPT1.0000
Honey Bee ToxicityHigh HBT0.6590
BiodegradationReady biodegradable0.9335
Acute Oral ToxicityIII0.6409
Carcinogenicity (Three-class)Non-required0.6425

ADMET -- Regression

Model Value Unit
Aqueous solubility1.6772LogS
Caco-2 Permeability1.0856LogPapp, cm/s
Rat Acute Toxicity1.5070LD50, mol/kg
Fish Toxicity4.3270pLC50, mg/L
Tetrahymena Pyriformis Toxicity-2.0844pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link