5-(Sec-Butyl)-2,3-dimethylpyrazine
| Common Name: |
5-(Sec-Butyl)-2,3-dimethylpyrazine |
| IUPAC Name: |
5-butan-2-yl-2,3-dimethylpyrazine |
| Molecular Formula: |
C5H12OS |
| SMILES: |
CCC(C)C1=CN=C(C(=N1)C)C |
| Inchi: |
1S/C10H16N2/c1-5-7(2)10-6-11-8(3)9(4)12-10/h6-7H,5H2,1-4H3 |
| Inchi Key: |
ZTPIKPFNCVSISS-UHFFFAOYSA-N |
| Cas No: |
32263-00-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
120.21 |
| Mass (g/mol) |
164.131 |
| Molar Refractivity |
35.28 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
59.03 |
| Hetero Atoms |
2 |
| Heavy Atoms |
7 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
226.00 to 227.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.119 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
2.607 |
| iLOGP |
1.68 |
| XLOGP3 |
0.81 |
| WLOGP |
1.08 |
| MLOGP |
1.16 |
| ESOL Log S |
-0.96 |
| ESOL Solubility (mg/ml) |
13.1 |
| ESOL Solubility (mol/l) |
0.109 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.63 |
| Ali Solubility (mg/ml) |
2.81 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.00 |
| Silicos-IT Solubility (mg/ml) |
12 |
| Silicos-IT Solubility (mol/l) |
0.1 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.46 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.942 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.741 |
| 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 |
