OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

2-Methoxypyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methoxypyrazine
IUPAC Name: 2-methoxypyrazine
Molecular Formula: C5H6N2O
SMILES: COC1=NC=CN=C1
Inchi: 1S/C5H6N2O/c1-8-5-4-6-2-3-7-5/h2-4H,1H3
Inchi Key: WKSXRWSOSLGSTN-UHFFFAOYSA-N
Cas No: 3149-28-8

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 18467
Zinc: ZINC409287
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 110.11
Mass (g/mol) 110.048
Molar Refractivity 28.52
Net Charge
HBD
HBA 3
Rt Bonds 1
Rings 1
TPSA 35.01
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 60.00 to 61.00 @ 29.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 4.237
Vapor Density (Air =1)
Fraction Csp3 0.20
LogP 0.485
iLOGP 1.43
XLOGP3 0.73
WLOGP 0.49
MLOGP -0.72
ESOL Log S -1.47
ESOL Solubility (mg/ml) 3.72
ESOL Solubility (mol/l) 0.034
ESOL Class: esol_class Very soluble
Ali Log S -1.04
Ali Solubility (mg/ml) 9.95
Ali Solubility (mol/l) 0.09
Ali Class Very soluble
Silicos-IT LogSw -1.72
Silicos-IT Solubility (mg/ml) 2.11
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.322
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.749
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