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Acetamide

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: Acetamide
IUPAC Name: acetamide
Molecular Formula: C2H5NO
SMILES: CC(=O)N
Inchi: 1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
Inchi Key: DLFVBJFMPXGRIB-UHFFFAOYSA-N
Cas No: 60-35-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 178
Zinc: ZINC8034818
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 59.07
Mass (g/mol) 59.037
Molar Refractivity 14.64
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 43.09
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) 79.00 to 81.00
Boiling Point (°C@760.00mm Hg) 221.00 to 222.00
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -0.508
iLOGP 0.59
XLOGP3 -0.86
WLOGP -0.51
MLOGP -0.89
ESOL Log S 0.34
ESOL Solubility (mg/ml) 128
ESOL Solubility (mol/l) 2.17
ESOL Class: esol_class Highly soluble
Ali Log S 0.44
Ali Solubility (mg/ml) 161
Ali Solubility (mol/l) 2.73
Ali Class Highly soluble
Silicos-IT LogSw 0.32
Silicos-IT Solubility (mg/ml) 124
Silicos-IT Solubility (mol/l) 2.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.27
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.328
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.457
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