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Urea

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Urea
IUPAC Name: Urea
Molecular Formula: CH4N2O
SMILES: C(=O)(N)N
Inchi: 1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)
Inchi Key: XSQUKJJJFZCRTK-UHFFFAOYSA-N
Cas No: 57-13-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 1176
Zinc: ZINC8214514 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 60.05
Mass (g/mol) 60.032
Molar Refractivity 13.50
Net Charge
HBD 1
HBA 2
Rt Bonds 0
Rings
TPSA 37.30
Hetero Atoms 3
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 132.00 to 134.00
Boiling Point (°C@760.00mm Hg) 196.00 to 197.00
Vapor Pressure (mmHg@25.00 °C) 0.395
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -0.976
iLOGP 0.63
XLOGP3 -0.21
WLOGP 0.09
MLOGP -0.49
ESOL Log S -0.08
ESOL Solubility (mg/ml) 49.9
ESOL Solubility (mol/l) 0.832
ESOL Class: esol_class Very soluble
Ali Log S -0.12
Ali Solubility (mg/ml) 45.9
Ali Solubility (mol/l) 0.77
Ali Class Very soluble
Silicos-IT LogSw 0.53
Silicos-IT Solubility (mg/ml) 205
Silicos-IT Solubility (mol/l) 3.42
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.82
Bioavailability Score 0.85
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.033
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.717
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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