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2-Pentylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Pentylpyridine
IUPAC Name: 2-pentylpyridine
Molecular Formula: C10H15N
SMILES: CCCCCC1=CC=CC=N1
Inchi: 1S/C10H15N/c1-2-3-4-7-10-8-5-6-9-11-10/h5-6,8-9H,2-4,7H2,1H3
Inchi Key: HSDXVAOHEOSTFZ-UHFFFAOYSA-N
Cas No: 2294-76-0

Functional Group

Pyridine

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 16800
Zinc: ZINC3881710
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 149.23
Mass (g/mol) 149.12
Molar Refractivity 48.43
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 102.00 to 107.00
Vapor Pressure (mmHg@25.00 °C) 0.279
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 2.814
iLOGP 2.44
XLOGP3 2.88
WLOGP 2.81
MLOGP 2.10
ESOL Log S -2.72
ESOL Solubility (mg/ml) 0.285
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.81
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.01
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) -5.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.519
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.49
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