2-Hydroxyethyl carbamate (Predicted)

Basic Info

FADB-China IDP2619
Molecular Name2-Hydroxyethyl carbamate
Basis for prediction Urethane
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8438
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESNC(=O)OCCO
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+0.9663
Human Intestinal AbsorptionHIA+0.9283
Caco-2 PermeabilityCaco2-0.6572
P-glycoprotein SubstrateNon-substrate0.8064
P-glycoprotein InhibitorNon-inhibitor0.9175
Non-inhibitor0.8128
Renal Organic Cation TransporterNon-inhibitor0.9315
Distribution
Subcellular localizationMitochondria0.6617
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8602
CYP450 2D6 SubstrateNon-substrate0.8138
CYP450 3A4 SubstrateNon-substrate0.7561
CYP450 1A2 InhibitorNon-inhibitor0.6798
CYP450 2C9 InhibitorNon-inhibitor0.9129
CYP450 2D6 InhibitorNon-inhibitor0.9520
CYP450 2C19 InhibitorNon-inhibitor0.9190
CYP450 3A4 InhibitorNon-inhibitor0.9701
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9517
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9903
Non-inhibitor0.9157
AMES ToxicityNon AMES toxic0.5782
CarcinogensNon-carcinogens0.8876
Fish ToxicityLow FHMT0.9068
Tetrahymena Pyriformis ToxicityLow TPT0.9768
Honey Bee ToxicityLow HBT0.5117
BiodegradationNot ready biodegradable0.5899
Acute Oral ToxicityIV0.5564
Carcinogenicity (Three-class)Non-required0.5203

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.0289LogS
Caco-2 Permeability0.6599LogPapp, cm/s
Rat Acute Toxicity1.3746LD50, mol/kg
Fish Toxicity3.2231pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.8386pIGC50, ug/L

References

TitleData Sources
Source HPV EPA Chemicals
PubChem LinkURL Link