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4-Methoxybenzonitrile

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 4-Methoxybenzonitrile
IUPAC Name: 4-methoxybenzonitrile
Molecular Formula: C8H7NO
SMILES: COC1=CC=C(C=C1)C#N
Inchi: 1S/C8H7NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,1H3
Inchi Key: XDJAAZYHCCRJOK-UHFFFAOYSA-N
Cas No: 874-90-8

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 70129
Zinc: ZINC159092
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 133.15
Mass (g/mol) 133.053
Molar Refractivity 37.65
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 33.02
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 61.00 to 62.00
Boiling Point (°C@760.00mm Hg) 256.00 to 257.00
Vapor Pressure (mmHg@25.00 °C) 0.014999
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.567
iLOGP 1.85
XLOGP3 1.70
WLOGP 1.57
MLOGP 1.12
ESOL Log S -2.11
ESOL Solubility (mg/ml) 1.02
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -2.01
Ali Solubility (mg/ml) 1.31
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.58
Silicos-IT Solubility (mg/ml) 0.35
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) -5.91
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.737
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.568
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