<i>n</i>-Propyl carbamate (Predicted)

Basic Info

FADB-China IDP2617
Molecular Name<i>n</i>-Propyl carbamate
Basis for prediction Urethane
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.7059
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8182
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCCCOC(N)=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+0.9968
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.5370
P-glycoprotein SubstrateNon-substrate0.8596
P-glycoprotein InhibitorNon-inhibitor0.9065
Non-inhibitor0.9718
Renal Organic Cation TransporterNon-inhibitor0.9192
Distribution
Subcellular localizationMitochondria0.5864
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8384
CYP450 2D6 SubstrateNon-substrate0.7902
CYP450 3A4 SubstrateNon-substrate0.6556
CYP450 1A2 InhibitorInhibitor0.7097
CYP450 2C9 InhibitorNon-inhibitor0.8311
CYP450 2D6 InhibitorNon-inhibitor0.8892
CYP450 2C19 InhibitorNon-inhibitor0.7802
CYP450 3A4 InhibitorNon-inhibitor0.9476
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8279
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9712
Non-inhibitor0.9619
AMES ToxicityNon AMES toxic0.5000
CarcinogensNon-carcinogens0.7538
Fish ToxicityLow FHMT0.7661
Tetrahymena Pyriformis ToxicityLow TPT0.8582
Honey Bee ToxicityHigh HBT0.6111
BiodegradationReady biodegradable0.6775
Acute Oral ToxicityIII0.7783
Carcinogenicity (Three-class)Warning0.5229

ADMET -- Regression

Model Value Unit
Aqueous solubility-0.1895LogS
Caco-2 Permeability1.3814LogPapp, cm/s
Rat Acute Toxicity1.7684LD50, mol/kg
Fish Toxicity2.8451pLC50, mg/L
Tetrahymena Pyriformis Toxicity-1.1861pIGC50, ug/L

References

TitleData Sources
Source IARC Carcinogens Group 3
PubChem LinkURL Link