Cyclopropanecarboxylic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester
| Common Name: |
Cyclopropanecarboxylic acid, 2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl ester |
| IUPAC Name: |
[2-[1-(3,3-dimethylcyclohexyl)ethoxy]-2-methylpropyl] cyclopropanecarboxylate |
| Molecular Formula: |
C11H18O2 |
| SMILES: |
CC(C1CCCC(C1)(C)C)OC(C)(C)COC(=O)C2CC2 |
| Inchi: |
1S/C18H32O3/c1-13(15-7-6-10-17(2,3)11-15)21-18(4,5)12-20-16(19)14-8-9-14/h13-15H,6-12H2,1-5H3 |
| Inchi Key: |
BZLYOWSSNHNYKW-UHFFFAOYSA-N |
| Cas No: |
477218-42-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
182.26 |
| Mass (g/mol) |
296.235 |
| Molar Refractivity |
53.43 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
2 |
| TPSA |
26.30 |
| Hetero Atoms |
3 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
367.72 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.73 |
| LogP |
4.34 |
| iLOGP |
2.67 |
| XLOGP3 |
2.76 |
| WLOGP |
2.40 |
| MLOGP |
2.37 |
| ESOL Log S |
-2.58 |
| ESOL Solubility (mg/ml) |
0.483 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.97 |
| Ali Solubility (mg/ml) |
0.2 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.84 |
| Silicos-IT Solubility (mg/ml) |
2.61 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.45 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.016 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.717 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| 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 |
