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3-Propylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 3-Propylpyridine
IUPAC Name: 3-propylpyridine
Molecular Formula: C8H11N
SMILES: CCCC1=CN=CC=C1
Inchi: 1S/C8H11N/c1-2-4-8-5-3-6-9-7-8/h3,5-7H,2,4H2,1H3
Inchi Key: MLAXEZHEGARMPE-UHFFFAOYSA-N
Cas No: 4673-31-8

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: 78405
Zinc: ZINC967178
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)
Boiling Point (°C@760.00mm Hg) 186.00 to 187.00
Vapor Pressure (mmHg@25.00 °C) 0.901
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 2.034
iLOGP 1.96
XLOGP3 1.92
WLOGP 2.03
MLOGP 1.48
ESOL Log S -2.16
ESOL Solubility (mg/ml) 0.834
ESOL Solubility (mol/l) 0.007
ESOL Class: esol_class Soluble
Ali Log S -1.81
Ali Solubility (mg/ml) 1.86
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) -5.68
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.257
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.056
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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