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Benzonitrile

Odors

Receptor Interaction

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

Odor Profile

Threshold:  2.90x10-5 mg/l 

General Information

Common Name: Benzonitrile
IUPAC Name: benzonitrile
Molecular Formula: C7H5N
SMILES: C1=CC=C(C=C1)C#N
Inchi: 1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
Inchi Key: JFDZBHWFFUWGJE-UHFFFAOYSA-N
Cas No: 100-47-0

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 7505
Zinc: ZINC899417
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 103.12
Mass (g/mol) 103.042
Molar Refractivity 31.16
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 23.79
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -14.00 to -12.00
Boiling Point (°C@760.00mm Hg) 191.00 to 193.00
Vapor Pressure (mmHg@25.00 °C) 0.768
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.558
iLOGP 1.57
XLOGP3 1.56
WLOGP 1.56
MLOGP 1.45
ESOL Log S -2.02
ESOL Solubility (mg/ml) 0.991
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -1.67
Ali Solubility (mg/ml) 2.21
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.41
Silicos-IT Solubility (mg/ml) 0.4
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.82
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.458
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.744
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