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2-Propylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Propylpyridine
IUPAC Name: 2-propylpyridine
Molecular Formula: C8H11N
SMILES: CCCC1=CC=CC=N1
Inchi: 1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
Inchi Key: OIALIKXMLIAOSN-UHFFFAOYSA-N
Cas No: 622-39-9

Functional Group

Pyridine

Drug Likeness

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

Cross References

PubChem: 69320
Zinc: ZINC8294957
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 121.18
Mass (g/mol) 121.089
Molar Refractivity 38.82
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 2
Boiling Point (°C@760.00mm Hg) 2.00 to 3.00
Vapor Pressure (mmHg@25.00 °C) 169.00to171.00
Vapor Density (Air =1) 2.29
Fraction Csp3 0.38
LogP 2.034
iLOGP 1.99
XLOGP3 1.80
WLOGP 2.03
MLOGP 1.48
ESOL Log S -2.09
ESOL Solubility (mg/ml) 0.993
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -1.69
Ali Solubility (mg/ml) 2.48
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.17
Silicos-IT Solubility (mg/ml) 0.08
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) -5.76
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.391
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.114
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