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2-Methylpyrazin

Odors

Receptor Interaction

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2D Structure
3D Conformer
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Odor Profile

Strength: high
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

General Information

Common Name: 2-Methylpyrazin
IUPAC Name: 2-methylpyrazine
Molecular Formula: C5H6N2
SMILES: CC1=NC=CN=C1
Inchi: 1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
Inchi Key: CAWHJQAVHZEVTJ-UHFFFAOYSA-N
Cas No: 109-08-0

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: 7976
Zinc: ZINC1661081
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 94.11
Mass (g/mol) 94.053
Molar Refractivity 27.00
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 6
Melting Point (°C) -29
Boiling Point (°C@760.00mm Hg) 135
Vapor Pressure (mmHg@25.00 °C) 9.69
Vapor Density (Air =1) 3.2
Fraction Csp3 0.20
LogP 0.785
iLOGP 1.17
XLOGP3 0.21
WLOGP 0.78
MLOGP -0.51
ESOL Log S -1.19
ESOL Solubility (mg/ml) 6.08
ESOL Solubility (mol/l) 0.065
ESOL Class: esol_class Very soluble
Ali Log S -0.31
Ali Solubility (mg/ml) 46
Ali Solubility (mol/l) 0.49
Ali Class Very soluble
Silicos-IT LogSw -1.95
Silicos-IT Solubility (mg/ml) 1.06
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.72
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.039
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.127
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