3-Methylcyclopentane-1,2-dione
| Common Name: |
3-Methylcyclopentane-1,2-dione |
| IUPAC Name: |
3-methylcyclopentane-1,2-dione |
| Molecular Formula: |
C6H8O2 |
| SMILES: |
CC1CCC(=O)C1=O |
| Inchi: |
1S/C6H8O2/c1-4-2-3-5(7)6(4)8/h4H,2-3H2,1H3 |
| Inchi Key: |
OACYKCIZDVVNJL-UHFFFAOYSA-N |
| Cas No: |
765-70-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
112.13 |
| Mass (g/mol) |
112.052 |
| Molar Refractivity |
29.24 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
34.14 |
| Hetero Atoms |
2 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
104.00 to 108.00 |
| Boiling Point (°C@760.00mm Hg) |
178.67 |
| Vapor Pressure (mmHg@25.00 °C) |
0.978 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
0.554 |
| iLOGP |
0.87 |
| XLOGP3 |
0.16 |
| WLOGP |
0.55 |
| MLOGP |
-0.04 |
| ESOL Log S |
-0.64 |
| ESOL Solubility (mg/ml) |
25.9 |
| ESOL Solubility (mol/l) |
0.231 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.43 |
| Ali Solubility (mg/ml) |
41.3 |
| Ali Solubility (mol/l) |
0.37 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.14 |
| Silicos-IT Solubility (mg/ml) |
8.09 |
| Silicos-IT Solubility (mol/l) |
0.07 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.87 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.611 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.154 |
| 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 |
