3-Methoxy-2,5-dimethylpyrazine
| Common Name: |
3-Methoxy-2,5-dimethylpyrazine |
| IUPAC Name: |
3-methoxy-2,5-dimethylpyrazine |
| Molecular Formula: |
C17H34O2 |
| SMILES: |
CC1=CN=C(C(=N1)OC)C |
| Inchi: |
1S/C7H10N2O/c1-5-4-8-6(2)7(9-5)10-3/h4H,1-3H3 |
| Inchi Key: |
QYRGVELVPYDICQ-UHFFFAOYSA-N |
| Cas No: |
19846-22-1 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
1 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
270.45 |
| Mass (g/mol) |
138.079 |
| Molar Refractivity |
85.12 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
15 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
3 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
179.3 |
| Vapor Pressure (mmHg@25.00 °C) |
1.3 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.94 |
| LogP |
1.102 |
| iLOGP |
4.78 |
| XLOGP3 |
7.05 |
| WLOGP |
5.64 |
| MLOGP |
4.44 |
| ESOL Log S |
-4.97 |
| ESOL Solubility (mg/ml) |
0.003 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-7.42 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-6.01 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-2.94 |
| Bioavailability Score |
0.55 |
| Caco2 |
|
| Human Intestinal Absorption |
|
| Plasm Protein Binding |
|
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
|
| Acute Oral Toxicity |
|
| Carcinogenicity (Binary) |
|
| Carcinogenicity (Trinary) |
null |
| Eye Irritation |
|
| Hepatotoxicity |
|
| Androgen Receptor Binding |
|
| Aromatase Binding |
|
| Estrogen Receptor Binding |
|
| Glucocorticoid Receptor Binding |
|
| Thyroid Receptor Binding |
|
| BRCP inhibitor |
|
| BSEP inhibitor |
|
| OATP1B1 inhibitor |
|
| OATP1B3 inhibitor |
|
| OATP2B1 inhibitor |
|
| OCT1 inhibitor |
|
| OCT2 inhibitor |
|
