2-Isobutyl-3-methoxypyrazine
| Strength: |
high |
| Evidences: |
|
15647465
Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.
|
|
| Common Name: |
2-Isobutyl-3-methoxypyrazine |
| IUPAC Name: |
2-methoxy-3-(2-methylpropyl)pyrazine |
| Molecular Formula: |
C5H9NO4 |
| SMILES: |
CC(C)CC1=NC=CN=C1OC |
| Inchi: |
1S/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3 |
| Inchi Key: |
UXFSPRAGHGMRSQ-UHFFFAOYSA-N |
| Cas No: |
24683-00-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
147.13 |
| Mass (g/mol) |
166.111 |
| Molar Refractivity |
32.40 |
| Net Charge |
|
| HBD |
3 |
| HBA |
5 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
100.62 |
| Hetero Atoms |
3 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
214.00 to 215.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.273 |
| Vapor Density (Air =1) |
5.7 |
| Fraction Csp3 |
0.60 |
| LogP |
1.684 |
| iLOGP |
0.41 |
| XLOGP3 |
-3.69 |
| WLOGP |
-0.74 |
| MLOGP |
-3.18 |
| ESOL Log S |
1.84 |
| ESOL Solubility (mg/ml) |
10100 |
| ESOL Solubility (mol/l) |
68.6 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
2.16 |
| Ali Solubility (mg/ml) |
21500 |
| Ali Solubility (mol/l) |
146 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
0.89 |
| Silicos-IT Solubility (mg/ml) |
1150 |
| Silicos-IT Solubility (mol/l) |
7.83 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-9.82 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.945 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.698 |
| 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 |
