3-Methylcyclohexane-1,2-dione
| Common Name: |
3-Methylcyclohexane-1,2-dione |
| IUPAC Name: |
3-methylcyclohexane-1,2-dione |
| Molecular Formula: |
C10H12O4 |
| SMILES: |
CC1CCCC(=O)C1=O |
| Inchi: |
1S/C7H10O2/c1-5-3-2-4-6(8)7(5)9/h5H,2-4H2,1H3 |
| Inchi Key: |
JDXJKLGWPNXSHL-UHFFFAOYSA-N |
| Cas No: |
3008-43-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
196.20 |
| Mass (g/mol) |
126.068 |
| Molar Refractivity |
51.06 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
3 |
| Rings |
1 |
| TPSA |
56.51 |
| Hetero Atoms |
2 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
57.00 to 63.00 |
| Boiling Point (°C@760.00mm Hg) |
69.00 to 72.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.321 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.40 |
| LogP |
0.945 |
| iLOGP |
2.34 |
| XLOGP3 |
1.50 |
| WLOGP |
1.51 |
| MLOGP |
0.34 |
| ESOL Log S |
-2.12 |
| ESOL Solubility (mg/ml) |
1.49 |
| ESOL Solubility (mol/l) |
0.008 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.29 |
| Ali Solubility (mg/ml) |
1 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.84 |
| Silicos-IT Solubility (mg/ml) |
0.28 |
| 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) |
-6.43 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.764 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.073 |
| 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 |
