5-Methyl-6,7-dihydro-5H-cyclopenta[b]pyrazine
| Common Name: |
5-Methyl-6,7-dihydro-5H-cyclopenta[b]pyrazine |
| IUPAC Name: |
5-methyl-6,7-dihydro-5H-cyclopenta[b]pyrazine |
| Molecular Formula: |
C7H8N2O |
| SMILES: |
CC1CCC2=NC=CN=C12 |
| Inchi: |
1S/C8H10N2/c1-6-2-3-7-8(6)10-5-4-9-7/h4-6H,2-3H2,1H3 |
| Inchi Key: |
YZEFQPIMXZVPKP-UHFFFAOYSA-N |
| Cas No: |
23747-48-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
136.15 |
| Mass (g/mol) |
134.084 |
| Molar Refractivity |
37.19 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
2 |
| TPSA |
42.85 |
| Hetero Atoms |
2 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
121.00 to 123.00 @ 1.00 mm Hg |
| Boiling Point (°C@760.00mm Hg) |
200.00 to 201.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.291 |
| Vapor Density (Air =1) |
4.6 |
| Fraction Csp3 |
0.29 |
| LogP |
1.526 |
| iLOGP |
1.50 |
| XLOGP3 |
0.20 |
| WLOGP |
0.99 |
| MLOGP |
-0.75 |
| ESOL Log S |
-1.19 |
| ESOL Solubility (mg/ml) |
8.83 |
| ESOL Solubility (mol/l) |
0.065 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.66 |
| Ali Solubility (mg/ml) |
29.9 |
| Ali Solubility (mol/l) |
0.22 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.34 |
| Silicos-IT Solubility (mg/ml) |
0.62 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.99 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.759 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.008 |
| 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 |
