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2,6-Dimethylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,6-Dimethylpyrazine
IUPAC Name: 2,6-dimethylpyrazine
Molecular Formula: C6H8N2
SMILES: CC1=CN=CC(=N1)C
Inchi: 1S/C6H8N2/c1-5-3-7-4-6(2)8-5/h3-4H,1-2H3
Inchi Key: HJFZAYHYIWGLNL-UHFFFAOYSA-N
Cas No: 108-50-9

Functional Group

Pyrazine

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7938
Zinc: ZINC404377
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 108.14
Mass (g/mol) 108.069
Molar Refractivity 31.96
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) 37.00 to 48.00
Boiling Point (°C@760.00mm Hg) 154.00 to 155.00 
Vapor Pressure (mmHg@25.00 °C) 3.873
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 1.093
iLOGP 1.52
XLOGP3 0.54
WLOGP 1.09
MLOGP -0.14
ESOL Log S -1.41
ESOL Solubility (mg/ml) 4.25
ESOL Solubility (mol/l) 0.039
ESOL Class: esol_class Very soluble
Ali Log S -0.65
Ali Solubility (mg/ml) 24
Ali Solubility (mol/l) 0.22
Ali Class Very soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.47
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) -6.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.263
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.803
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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