Acetic acid, ethoxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, rel-
| Common Name: |
Acetic acid, ethoxy-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, rel- |
| IUPAC Name: |
5-methyl-2-propan-2-ylcyclohexyl) 2-ethoxyacetate |
| Molecular Formula: |
C14H26O3 |
| SMILES: |
CCOCC(=O)OC1CC(CCC1C(C)C)C |
| Inchi: |
1S/C14H26O3/c1-5-16-9-14(15)17-13-8-11(4)6-7-12(13)10(2)3/h10-13H,5-9H2,1-4H3 |
| Inchi Key: |
DXGZIMYAPNIRHS-UHFFFAOYSA-N |
| Cas No: |
579-94-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
242.35 |
| Mass (g/mol) |
242.188 |
| Molar Refractivity |
69.67 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
313.00 to 315.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000444 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.93 |
| LogP |
3.027 |
| iLOGP |
3.48 |
| XLOGP3 |
4.25 |
| WLOGP |
3.03 |
| MLOGP |
2.42 |
| ESOL Log S |
-3.62 |
| ESOL Solubility (mg/ml) |
0.058 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.71 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.70 |
| Silicos-IT Solubility (mg/ml) |
0.49 |
| 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) |
-4.76 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.977 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.316 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
