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2,4-Dimethylpyridine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,4-Dimethylpyridine
IUPAC Name: 2,4-dimethylpyridine
Molecular Formula: C7H9N
SMILES: CC1=CC(=NC=C1)C
Inchi: 1S/C7H9N/c1-6-3-4-8-7(2)5-6/h3-5H,1-2H3
Inchi Key: JYYNAJVZFGKDEQ-UHFFFAOYSA-N
Cas No: 108-47-4

Functional Group

Pyridine

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7936
Zinc: ZINC8294954
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 107.15
Mass (g/mol) 107.073
Molar Refractivity 34.17
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) -60.00 to -57.00
Boiling Point (°C@760.00mm Hg) 156.00 to 158.00
Vapor Pressure (mmHg@25.00 °C) 3.559
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 1.698
iLOGP 1.81
XLOGP3 1.62
WLOGP 1.70
MLOGP 1.15
ESOL Log S -2.08
ESOL Solubility (mg/ml) 0.891
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -1.50
Ali Solubility (mg/ml) 3.37
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -2.73
Silicos-IT Solubility (mg/ml) 0.2
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) -5.80
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.481
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.462
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