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2-Tert-Butylpyrazine

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Tert-Butylpyrazine
IUPAC Name: 2-tert-butylpyrazine
Molecular Formula: C8H12N2
SMILES: CC(C)(C)C1=NC=CN=C1
Inchi: 1S/C8H12N2/c1-8(2,3)7-6-9-4-5-10-7/h4-6H,1-3H3
Inchi Key: YNQZVOWNJKASKQ-UHFFFAOYSA-N
Cas No: 32741-11-0

Functional Group

Pyrazine

Drug Likeness

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

Cross References

PubChem: 122943
Zinc: ZINC2539804
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.19
Mass (g/mol) 136.1
Molar Refractivity 41.30
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 25.78
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 179.00 to 181.00
Vapor Pressure (mmHg@25.00 °C) 1.247
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.774
iLOGP 1.79
XLOGP3 1.52
WLOGP 1.77
MLOGP 0.55
ESOL Log S -2.02
ESOL Solubility (mg/ml) 1.3
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -1.67
Ali Solubility (mg/ml) 2.91
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.83
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) -6.05
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.666
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.664
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