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2-Acetyl-3-ethylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Acetyl-3-ethylpyrazine
IUPAC Name: 1-(3-ethylpyrazin-2-yl)ethanone
Molecular Formula: C8H10N2O
SMILES: CCC1=NC=CN=C1C(=O)C
Inchi: 1S/C8H10N2O/c1-3-7-8(6(2)11)10-5-4-9-7/h4-5H,3H2,1-2H3
Inchi Key: PPJSYGVFDJEMRP-UHFFFAOYSA-N
Cas No: 32974-92-8

Functional Group

Aldehydes
Ketones
Pyrazine

Drug Likeness

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

Cross References

PubChem: 61918
Zinc: ZINC1850550
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.18
Mass (g/mol) 150.079
Molar Refractivity 42.00
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings 1
TPSA 42.85
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 220.00 to 221.00
Vapor Pressure (mmHg@25.00 °C) 0.026
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 1.242
iLOGP 1.72
XLOGP3 0.63
WLOGP 1.24
MLOGP -0.42
ESOL Log S -1.44
ESOL Solubility (mg/ml) 5.46
ESOL Solubility (mol/l) 0.036
ESOL Class: esol_class Very soluble
Ali Log S -1.10
Ali Solubility (mg/ml) 11.8
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -2.76
Silicos-IT Solubility (mg/ml) 0.26
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) -6.77
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.714
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.582
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