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Urethane

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Urethane
IUPAC Name: ethyl carbamate
Molecular Formula: C3H7NO2
SMILES: CCOC(=O)N
Inchi: 1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
Inchi Key: JOYRKODLDBILNP-UHFFFAOYSA-N
Cas No: 51-79-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5641
Zinc: ZINC901020
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 89.09
Mass (g/mol) 89.048
Molar Refractivity 20.92
Net Charge
HBD 1
HBA 2
Rt Bonds 2
Rings
TPSA 52.32
Hetero Atoms 3
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 49
Boiling Point (°C@760.00mm Hg) 185
Vapor Pressure (mmHg@25.00 °C) 0.7
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 0.102
iLOGP 1.19
XLOGP3 -0.15
WLOGP 0.10
MLOGP -0.44
ESOL Log S -0.17
ESOL Solubility (mg/ml) 60.8
ESOL Solubility (mol/l) 0.683
ESOL Class: esol_class Very soluble
Ali Log S -0.49
Ali Solubility (mg/ml) 28.5
Ali Solubility (mol/l) 0.32
Ali Class Very soluble
Silicos-IT LogSw 0.10
Silicos-IT Solubility (mg/ml) 111
Silicos-IT Solubility (mol/l) 1.25
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.036
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.335
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0