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Acetylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: very high

General Information

Common Name: Acetylpyrazine
IUPAC Name: 1-pyrazin-2-ylethanone
Molecular Formula: C7H8N2O
SMILES: CC(=O)C1=NC=CN=C1
Inchi: 1S/C6H6N2O/c1-5(9)6-4-7-2-3-8-6/h2-4H,1H3
Inchi Key: DBZAKQWXICEWNW-UHFFFAOYSA-N
Cas No: 22047-25-2

Functional Group

Ketones
Pyrazine

Drug Likeness

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

Cross References

PubChem: 30914
Zinc: ZINC163730
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.15
Mass (g/mol) 122.048
Molar Refractivity 37.19
Net Charge
HBD
HBA 3
Rt Bonds 1
Rings 1
TPSA 42.85
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 76.00 to 78.00
Boiling Point (°C@760.00mm Hg) 188.00 to 190.00
Vapor Pressure (mmHg@25.00 °C) 0.188
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 0.679
iLOGP 1.54
XLOGP3 0.20
WLOGP 0.99
MLOGP -0.75
ESOL Log S -1.19
ESOL Solubility (mg/ml) 8.83
ESOL Solubility (mol/l) 0.065
ESOL Class: esol_class Very soluble
Ali Log S -0.66
Ali Solubility (mg/ml) 29.9
Ali Solubility (mol/l) 0.22
Ali Class Very soluble
Silicos-IT LogSw -2.34
Silicos-IT Solubility (mg/ml) 0.62
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) -6.99
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.376
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.848
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