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2-Hexylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Hexylpyridine
IUPAC Name: 2-hexylpyridine
Molecular Formula: C11H17N
SMILES: CCCCCCC1=CC=CC=N1
Inchi: 1S/C11H17N/c1-2-3-4-5-8-11-9-6-7-10-12-11/h6-7,9-10H,2-5,8H2,1H3
Inchi Key: NZLJDTKLZIMONR-UHFFFAOYSA-N
Cas No: 1129-69-7

Functional Group

Alkanes
N-Compounds

Drug Likeness

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

Cross References

PubChem: 70797
Zinc: ZINC1666559
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 163.26
Mass (g/mol) 163.136
Molar Refractivity 53.24
Net Charge
HBD
HBA 1
Rt Bonds 5
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 225.00 to 227.00
Vapor Pressure (mmHg@25.00 °C) 0.112
Vapor Density (Air =1)
Fraction Csp3 0.55
LogP 3.204
iLOGP 2.66
XLOGP3 3.43
WLOGP 3.20
MLOGP 2.39
ESOL Log S -3.05
ESOL Solubility (mg/ml) 0.144
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.38
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.43
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.516
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.551
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