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2-Ethylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Ethylpyrazine
IUPAC Name: 2-ethylpyrazine
Molecular Formula: C7H10N2
SMILES: CCC1=NC=CN=C1
Inchi: 1S/C6H8N2/c1-2-6-5-7-3-4-8-6/h3-5H,2H2,1H3
Inchi Key: KVFIJIWMDBAGDP-UHFFFAOYSA-N
Cas No: 13925-00-3

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: 26331
Zinc: ZINC4262348
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.17
Mass (g/mol) 108.069
Molar Refractivity 36.77
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 152.00 to 153.00
Vapor Pressure (mmHg@25.00 °C) 4.007
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 1.039
iLOGP 1.75
XLOGP3 1.02
WLOGP 1.35
MLOGP 0.22
ESOL Log S -1.67
ESOL Solubility (mg/ml) 2.63
ESOL Solubility (mol/l) 0.022
ESOL Class: esol_class Very soluble
Ali Log S -1.15
Ali Solubility (mg/ml) 8.63
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -2.79
Silicos-IT Solubility (mg/ml) 0.2
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) -6.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.246
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.521
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