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Pyrazine, methoxymethyl-

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Pyrazine, methoxymethyl-
IUPAC Name: 2-(methoxymethyl)pyrazine
Molecular Formula: C6H8N2O
SMILES: COCC1=NC=CN=C1
Inchi: 1S/C6H8N2O/c1-9-5-6-4-7-2-3-8-6/h2-4H,5H2,1H3
Inchi Key: DXLUAQMRYDUZCJ-UHFFFAOYSA-N
Cas No: 63450-30-6

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: 113204
Zinc: ZINC5997972
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.14
Mass (g/mol) 124.064
Molar Refractivity 32.89
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings 1
TPSA 35.01
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 169.00 to 170.00  
Vapor Pressure (mmHg@25.00 °C) 2.041
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 0.623
iLOGP 1.42
XLOGP3 -0.53
WLOGP 0.47
MLOGP -1.02
ESOL Log S -0.64
ESOL Solubility (mg/ml) 28.6
ESOL Solubility (mol/l) 0.231
ESOL Class: esol_class Very soluble
Ali Log S 0.26
Ali Solubility (mg/ml) 228
Ali Solubility (mol/l) 1.83
Ali Class Highly soluble
Silicos-IT LogSw -2.14
Silicos-IT Solubility (mg/ml) 0.9
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) -7.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.237
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.78
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