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Pyrazine

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

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: Pyrazine
IUPAC Name: pyrazine
Molecular Formula: C4H4N2
SMILES: C1=CN=CC=N1
Inchi: 1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
Inchi Key: KYQCOXFCLRTKLS-UHFFFAOYSA-N
Cas No: 290-37-9

Functional Group

Pyrazine

Drug Likeness

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

Cross References

PubChem: 9261
Zinc: ZINC1692439 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 80.09
Mass (g/mol) 80.037
Molar Refractivity 22.03
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 6
Melting Point (°C) 53.00 to 56.00
Boiling Point (°C@760.00mm Hg) 115.00 to 116.00
Vapor Pressure (mmHg@25.00 °C) 19.740999
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.477
iLOGP 0.78
XLOGP3 -0.26
WLOGP 0.48
MLOGP -0.92
ESOL Log S -0.91
ESOL Solubility (mg/ml) 9.79
ESOL Solubility (mol/l) 0.122
ESOL Class: esol_class Very soluble
Ali Log S 0.18
Ali Solubility (mg/ml) 120
Ali Solubility (mol/l) 1.5
Ali Class Highly soluble
Silicos-IT LogSw -1.53
Silicos-IT Solubility (mg/ml) 2.35
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.97
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding -0.534
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.669
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