2-Cyclohexylethyl acetate
| Common Name: |
2-Cyclohexylethyl acetate |
| IUPAC Name: |
2-cyclohexylethyl acetate |
| Molecular Formula: |
C6H6N2O |
| SMILES: |
CC(=O)OCCC1CCCCC1 |
| Inchi: |
1S/C10H18O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h10H,2-8H2,1H3 |
| Inchi Key: |
NOTFZGFABLVTIG-UHFFFAOYSA-N |
| Cas No: |
21722-83-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
122.12 |
| Mass (g/mol) |
170.131 |
| Molar Refractivity |
32.23 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
1 |
| TPSA |
42.85 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
222 |
| Vapor Pressure (mmHg@25.00 °C) |
0.152 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.17 |
| LogP |
2.52 |
| iLOGP |
1.19 |
| XLOGP3 |
0.20 |
| WLOGP |
0.68 |
| MLOGP |
-1.11 |
| ESOL Log S |
-1.15 |
| ESOL Solubility (mg/ml) |
8.64 |
| ESOL Solubility (mol/l) |
0.071 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.66 |
| Ali Solubility (mg/ml) |
26.8 |
| Ali Solubility (mol/l) |
0.22 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.94 |
| Silicos-IT Solubility (mg/ml) |
1.4 |
| 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) |
-6.90 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.687 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.647 |
| 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 |
