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N-Butylurea

Odors

No information available

Receptor Interaction

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

General Information

Common Name: N-Butylurea
IUPAC Name: butylurea
Molecular Formula: C5H12N2O
SMILES: CCCCNC(=O)N
Inchi: 1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)
Inchi Key: CNWSQCLBDWYLAN-UHFFFAOYSA-N
Cas No: 592-31-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11595
Zinc: ZINC1641022
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 116.16
Mass (g/mol) 116.095
Molar Refractivity 32.25
Net Charge
HBD 2
HBA 1
Rt Bonds 4
Rings
TPSA 55.12
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 97
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 0.455
iLOGP 1.11
XLOGP3 0.41
WLOGP 0.45
MLOGP 0.42
ESOL Log S -0.55
ESOL Solubility (mg/ml) 32.4
ESOL Solubility (mol/l) 0.279
ESOL Class: esol_class Very soluble
Ali Log S -1.13
Ali Solubility (mg/ml) 8.53
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -1.07
Silicos-IT Solubility (mg/ml) 9.91
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.379
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.051
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