Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel-
| Common Name: |
Cyclohexanecarboxylic acid, 2,2,6-trimethyl-, ethyl ester, (1R,6S)-rel- |
| IUPAC Name: |
ethyl (1R,6S)-2,2,6-trimethylcyclohexane-1-carboxylate |
| Molecular Formula: |
C15H26O |
| SMILES: |
CCOC(=O)C1C(CCCC1(C)C)C |
| Inchi: |
1S/C12H22O2/c1-5-14-11(13)10-9(2)7-6-8-12(10,3)4/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1 |
| Inchi Key: |
TUEUDXZEBRMJEV-UWVGGRQHSA-N |
| Cas No: |
22471-55-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.37 |
| Mass (g/mol) |
198.162 |
| Molar Refractivity |
68.56 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
20.23 |
| Hetero Atoms |
2 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
227.00 to 228.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.077 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
3.012 |
| iLOGP |
3.00 |
| XLOGP3 |
4.16 |
| WLOGP |
3.75 |
| MLOGP |
3.81 |
| ESOL Log S |
-3.84 |
| ESOL Solubility (mg/ml) |
0.032 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.29 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.31 |
| Silicos-IT Solubility (mg/ml) |
0.11 |
| 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) |
-4.70 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.964 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.929 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Warning |
| 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 |
