3,4-Dimethyl-1,2-cyclopentanedione
| Common Name: |
3,4-Dimethyl-1,2-cyclopentanedione |
| IUPAC Name: |
3,4-dimethylcyclopentane-1,2-dione |
| Molecular Formula: |
C7H10O2 |
| SMILES: |
CC1CC(=O)C(=O)C1C |
| Inchi: |
1S/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3 |
| Inchi Key: |
WGAVDEVFJDQIMZ-UHFFFAOYSA-N |
| Cas No: |
13494-06-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
126.15 |
| Mass (g/mol) |
126.068 |
| Molar Refractivity |
34.05 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
34.14 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
68.00 to 72.00 |
| Boiling Point (°C@760.00mm Hg) |
187.37 |
| Vapor Pressure (mmHg@25.00 °C) |
0.633 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.71 |
| LogP |
0.8 |
| iLOGP |
1.12 |
| XLOGP3 |
0.60 |
| WLOGP |
0.80 |
| MLOGP |
0.31 |
| ESOL Log S |
-1.00 |
| ESOL Solubility (mg/ml) |
12.6 |
| ESOL Solubility (mol/l) |
0.1 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.89 |
| Ali Solubility (mg/ml) |
16.2 |
| Ali Solubility (mol/l) |
0.13 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.32 |
| Silicos-IT Solubility (mg/ml) |
6.08 |
| Silicos-IT Solubility (mol/l) |
0.05 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.64 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.533 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.865 |
| 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 |
