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Acrylonitrile

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Acrylonitrile
IUPAC Name: prop-2-enenitrile
Molecular Formula: C3H3N
SMILES: C=CC#N
Inchi: 1S/C3H3N/c1-2-3-4/h2H,1H2
Inchi Key: NLHHRLWOUZZQLW-UHFFFAOYSA-N
Cas No: 107-13-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 7855
Zinc: ZINC901212 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 53.06
Mass (g/mol) 53.027
Molar Refractivity 15.81
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 23.79
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -83.51
Boiling Point (°C@760.00mm Hg) 77.3
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.696
iLOGP 1.14
XLOGP3 0.25
WLOGP 0.70
MLOGP 0.04
ESOL Log S -0.33
ESOL Solubility (mg/ml) 25
ESOL Solubility (mol/l) 0.472
ESOL Class: esol_class Very soluble
Ali Log S -0.31
Ali Solubility (mg/ml) 26
Ali Solubility (mol/l) 0.49
Ali Class Very soluble
Silicos-IT LogSw -0.21
Silicos-IT Solubility (mg/ml) 32.5
Silicos-IT Solubility (mol/l) 0.61
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.393
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.478
Carcinogenicity (Binary) 1
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