Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
| Common Name: |
Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester |
| IUPAC Name: |
methyl 2,2-dimethyl-6-methylidenecyclohexane-1-carboxylate |
| Molecular Formula: |
C15H24 |
| SMILES: |
CC1(CCCC(=C)C1C(=O)OC)C |
| Inchi: |
1S/C11H18O2/c1-8-6-5-7-11(2,3)9(8)10(12)13-4/h9H,1,5-7H2,2-4H3 |
| Inchi Key: |
SMJXJPQSPQXVMU-UHFFFAOYSA-N |
| Cas No: |
81752-87-6 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
204.35 |
| Mass (g/mol) |
182.131 |
| Molar Refractivity |
67.14 |
| Net Charge |
|
| HBD |
|
| HBA |
0 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
0.00 |
| Hetero Atoms |
2 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
215.00 to 216.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.146 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.87 |
| LogP |
2.542 |
| iLOGP |
3.27 |
| XLOGP3 |
4.71 |
| WLOGP |
4.27 |
| MLOGP |
5.65 |
| ESOL Log S |
-4.07 |
| ESOL Solubility (mg/ml) |
0.017 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.44 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.32 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
Low |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-4.20 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.967 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
1 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.24 |
| 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 |
0 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
