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Tetramethylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Tetramethylpyrazine
IUPAC Name: 2,3,5,6-tetramethylpyrazine
Molecular Formula: C8H12N2
SMILES: CC1=C(N=C(C(=N1)C)C)C
Inchi: 1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Inchi Key: FINHMKGKINIASC-UHFFFAOYSA-N
Cas No: 1124-11-4

Functional Group

Pyrazine

Drug Likeness

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

Cross References

PubChem: 14296
Zinc: ZINC4042
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.19
Mass (g/mol) 136.1
Molar Refractivity 41.90
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 85
Boiling Point (°C@760.00mm Hg) 190
Vapor Pressure (mmHg@25.00 °C) 0.671
Vapor Density (Air =1) 4.7
Fraction Csp3 0.50
LogP 1.71
iLOGP 1.99
XLOGP3 1.28
WLOGP 1.71
MLOGP 0.55
ESOL Log S -1.93
ESOL Solubility (mg/ml) 1.58
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -1.42
Ali Solubility (mg/ml) 5.17
Ali Solubility (mol/l) 0.04
Ali Class Very soluble
Silicos-IT LogSw -3.17
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) -6.22
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.697
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.712
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