Methyl-Carbamic Acid Ethyl Ester (Predicted)

Basic Info

FADB-China IDP2616
Molecular NameMethyl-Carbamic Acid Ethyl Ester
Basis for prediction Urethane
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5882
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7714
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCOC(=O)NC
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+0.9921
Human Intestinal AbsorptionHIA+0.9965
Caco-2 PermeabilityCaco2+0.5972
P-glycoprotein SubstrateNon-substrate0.8869
P-glycoprotein InhibitorNon-inhibitor0.9219
Non-inhibitor0.8799
Renal Organic Cation TransporterNon-inhibitor0.9273
Distribution
Subcellular localizationMitochondria0.6175
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8587
CYP450 2D6 SubstrateNon-substrate0.7665
CYP450 3A4 SubstrateNon-substrate0.6279
CYP450 1A2 InhibitorNon-inhibitor0.5890
CYP450 2C9 InhibitorNon-inhibitor0.9231
CYP450 2D6 InhibitorNon-inhibitor0.9274
CYP450 2C19 InhibitorNon-inhibitor0.9548
CYP450 3A4 InhibitorNon-inhibitor0.9798
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8916
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9833
Non-inhibitor0.9587
AMES ToxicityAMES toxic0.7399
CarcinogensNon-carcinogens0.6634
Fish ToxicityLow FHMT0.7741
Tetrahymena Pyriformis ToxicityLow TPT0.7944
Honey Bee ToxicityHigh HBT0.7495
BiodegradationReady biodegradable0.5765
Acute Oral ToxicityIII0.7275
Carcinogenicity (Three-class)Non-required0.4866

ADMET -- Regression

Model Value Unit
Aqueous solubility0.3946LogS
Caco-2 Permeability1.4752LogPapp, cm/s
Rat Acute Toxicity1.9244LD50, mol/kg
Fish Toxicity3.0371pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.3651pIGC50, ug/L

References

TitleData Sources
Source DrugBank
PubChem LinkURL Link