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2-Propylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Propylpyrazine
IUPAC Name: 2-propylpyrazine
Molecular Formula: C7H10N2
SMILES: CCCC1=NC=CN=C1
Inchi: 1S/C7H10N2/c1-2-3-7-6-8-4-5-9-7/h4-6H,2-3H2,1H3
Inchi Key: DJLLTFRHLPVCEL-UHFFFAOYSA-N
Cas No: 18138-03-9

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: 87466
Zinc: ZINC2509971
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 122.17
Mass (g/mol) 122.084
Molar Refractivity 36.61
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 176.00 to 177.00
Vapor Pressure (mmHg@25.00 °C) 1.447
Vapor Density (Air =1)
Fraction Csp3 0.43
LogP 1.429
iLOGP 1.62
XLOGP3 1.05
WLOGP 1.43
MLOGP 0.22
ESOL Log S -1.62
ESOL Solubility (mg/ml) 2.93
ESOL Solubility (mol/l) 0.024
ESOL Class: esol_class Very soluble
Ali Log S -1.18
Ali Solubility (mg/ml) 8.03
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -2.80
Silicos-IT Solubility (mg/ml) 0.19
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) -6.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.332
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.172
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