Allyl carbamate (Predicted)

Basic Info

FADB-China IDP2618
Molecular NameAllyl 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
SMILESC=CCOC(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+0.9945
Human Intestinal AbsorptionHIA+0.9953
Caco-2 PermeabilityCaco2+0.5718
P-glycoprotein SubstrateNon-substrate0.9200
P-glycoprotein InhibitorNon-inhibitor0.9322
Non-inhibitor0.9076
Renal Organic Cation TransporterNon-inhibitor0.9165
Distribution
Subcellular localizationMitochondria0.5282
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8854
CYP450 2D6 SubstrateNon-substrate0.8051
CYP450 3A4 SubstrateNon-substrate0.7239
CYP450 1A2 InhibitorNon-inhibitor0.7332
CYP450 2C9 InhibitorNon-inhibitor0.9044
CYP450 2D6 InhibitorNon-inhibitor0.9002
CYP450 2C19 InhibitorNon-inhibitor0.8695
CYP450 3A4 InhibitorNon-inhibitor0.8822
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9280
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9815
Non-inhibitor0.9825
AMES ToxicityAMES toxic0.5355
CarcinogensNon-carcinogens0.7049
Fish ToxicityHigh FHMT0.8247
Tetrahymena Pyriformis ToxicityHigh TPT0.6830
Honey Bee ToxicityHigh HBT0.7502
BiodegradationNot ready biodegradable0.6211
Acute Oral ToxicityIII0.5240
Carcinogenicity (Three-class)Warning0.4648

ADMET -- Regression

Model Value Unit
Aqueous solubility0.3091LogS
Caco-2 Permeability1.3744LogPapp, cm/s
Rat Acute Toxicity2.3435LD50, mol/kg
Fish Toxicity1.7452pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6414pIGC50, ug/L

References

TitleData Sources
Source ToxCast & Tox21 Chemicals
PubChem LinkURL Link