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2,4,6-Trimethylpyridine

Odors

Receptor Interaction

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

General Information

Common Name: 2,4,6-Trimethylpyridine
IUPAC Name: 2,4,6-trimethylpyridine
Molecular Formula: C8H11N
SMILES: CC1=CC(=NC(=C1)C)C
Inchi: 1S/C8H11N/c1-6-4-7(2)9-8(3)5-6/h4-5H,1-3H3
Inchi Key: BWZVCCNYKMEVEX-UHFFFAOYSA-N
Cas No: 108-75-8

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: 7953
Zinc: ZINC15858174
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 121.18
Mass (g/mol) 121.089
Molar Refractivity 39.13
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 12.89
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -43
Boiling Point (°C@760.00mm Hg) 171.00 to 172.00
Vapor Pressure (mmHg@25.00 °C) 1.897
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 2.007
iLOGP 2.08
XLOGP3 1.88
WLOGP 2.01
MLOGP 1.48
ESOL Log S -2.27
ESOL Solubility (mg/ml) 0.652
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -1.77
Ali Solubility (mg/ml) 2.04
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -3.14
Silicos-IT Solubility (mg/ml) 0.09
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) -5.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.628
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.202
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