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2-Ethoxy-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-Ethoxy-3-ethylpyrazine
IUPAC Name: 2-ethoxy-3-ethylpyrazine
Molecular Formula: C6H12S3
SMILES: CCC1=NC=CN=C1OCC
Inchi: 1S/C8H12N2O/c1-3-7-8(11-4-2)10-6-5-9-7/h5-6H,3-4H2,1-2H3
Inchi Key: TYSHGGVMHVIOMH-UHFFFAOYSA-N
Cas No: 35243-43-7

Functional Group

Pyrazine

Drug Likeness

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

Cross References

PubChem: 520722
Zinc: ZINC2575507
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.35
Mass (g/mol) 152.095
Molar Refractivity 51.61
Net Charge
HBD
HBA 0
Rt Bonds 2
Rings 1
TPSA 75.90
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 195.00 to 197.00
Vapor Pressure (mmHg@25.00 °C) 0.558
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.438
iLOGP 2.49
XLOGP3 3.45
WLOGP 3.59
MLOGP 2.21
ESOL Log S -3.00
ESOL Solubility (mg/ml) 0.18
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -4.73
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -1.89
Silicos-IT Solubility (mg/ml) 2.35
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) -4.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.786
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.52
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