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Acrylamide

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Acrylamide
IUPAC Name: prop-2-enamide
Molecular Formula: C3H5NO
SMILES: C=CC(=O)N
Inchi: 1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
Inchi Key: HRPVXLWXLXDGHG-UHFFFAOYSA-N
Cas No: 79-06-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 6579
Zinc: ZINC901075
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 71.08
Mass (g/mol) 71.037
Molar Refractivity 18.97
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings
TPSA 43.09
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) 84.5
Boiling Point (°C@760.00mm Hg) 192.60 
Vapor Pressure (mmHg@25.00 °C) 0.007
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP -0.342
iLOGP 0.68
XLOGP3 -0.67
WLOGP -0.34
MLOGP -0.48
ESOL Log S 0.21
ESOL Solubility (mg/ml) 115
ESOL Solubility (mol/l) 1.61
ESOL Class: esol_class Highly soluble
Ali Log S 0.24
Ali Solubility (mg/ml) 123
Ali Solubility (mol/l) 1.73
Ali Class Highly soluble
Silicos-IT LogSw 0.23
Silicos-IT Solubility (mg/ml) 120
Silicos-IT Solubility (mol/l) 1.68
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.21
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.071
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.97
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
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