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2-Heptylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Heptylpyridine
IUPAC Name: 2-heptylpyridine
Molecular Formula: C12H19N
SMILES: CCCCCCCC1=CC=CC=N1
Inchi: 1S/C12H19N/c1-2-3-4-5-6-9-12-10-7-8-11-13-12/h7-8,10-11H,2-6,9H2,1H3
Inchi Key: DYCPESWJKDONHC-UHFFFAOYSA-N
Cas No: 20815-27-4

Functional Group

Pyridine

Drug Likeness

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

Cross References

PubChem: 72919
Zinc: ZINC1996011
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 177.29
Mass (g/mol) 177.152
Molar Refractivity 58.05
Net Charge
HBD
HBA 1
Rt Bonds 6
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 244.00 to 245.00
Vapor Pressure (mmHg@25.00 °C) 0.0464
Vapor Density (Air =1)
Fraction Csp3 0.58
LogP 3.595
iLOGP 2.94
XLOGP3 3.97
WLOGP 3.59
MLOGP 2.67
ESOL Log S -3.39
ESOL Solubility (mg/ml) 0.073
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.94
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.84
Silicos-IT Solubility (mg/ml) 0
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) -4.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.545
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.497
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