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Butyramide

Odors

Receptor Interaction

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

General Information

Common Name: Butyramide
IUPAC Name: butanamide
Molecular Formula: C4H9NO
SMILES: CCCC(=O)N
Inchi: 1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
Inchi Key: DNSISZSEWVHGLH-UHFFFAOYSA-N
Cas No: 541-35-5

Functional Group

Amides

Drug Likeness

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

Cross References

PubChem: 10927
Zinc: ZINC1586734 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 87.12
Mass (g/mol) 87.068
Molar Refractivity 24.25
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings
TPSA 43.09
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 114.00 to 116.00
Boiling Point (°C@760.00mm Hg) 216.00 to 217.00
Vapor Pressure (mmHg@25.00 °C) 0.143
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP 0.272
iLOGP 1.06
XLOGP3 -0.21
WLOGP 0.27
MLOGP 0.08
ESOL Log S -0.12
ESOL Solubility (mg/ml) 66.7
ESOL Solubility (mol/l) 0.766
ESOL Class: esol_class Very soluble
Ali Log S -0.24
Ali Solubility (mg/ml) 50.3
Ali Solubility (mol/l) 0.58
Ali Class Very soluble
Silicos-IT LogSw -0.56
Silicos-IT Solubility (mg/ml) 23.8
Silicos-IT Solubility (mol/l) 0.27
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.133
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.232
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