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N-Vinyl-2-pyrrolidone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: N-Vinyl-2-pyrrolidone
IUPAC Name: 1-ethenylpyrrolidin-2-one
Molecular Formula: C6H9NO
SMILES: C=CN1CCCC1=O
Inchi: 1S/C6H9NO/c1-2-7-5-3-4-6(7)8/h2H,1,3-5H2
Inchi Key: WHNWPMSKXPGLAX-UHFFFAOYSA-N
Cas No: 88-12-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 6917
Zinc: ZINC3590964
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 111.14
Mass (g/mol) 111.068
Molar Refractivity 35.38
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.31
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) 13.5
Boiling Point (°C@760.00mm Hg) 217.55
Vapor Pressure (mmHg@25.00 °C) 0.132
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 0.752
iLOGP 1.58
XLOGP3 0.37
WLOGP 0.37
MLOGP 0.37
ESOL Log S -0.70
ESOL Solubility (mg/ml) 22.4
ESOL Solubility (mol/l) 0.201
ESOL Class: esol_class Very soluble
Ali Log S -0.36
Ali Solubility (mg/ml) 48.3
Ali Solubility (mol/l) 0.44
Ali Class Very soluble
Silicos-IT LogSw -0.60
Silicos-IT Solubility (mg/ml) 28
Silicos-IT Solubility (mol/l) 0.25
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 0.252
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.398
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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