3,3,5-Trimethylcyclohexyl acetate
| Common Name: |
3,3,5-Trimethylcyclohexyl acetate |
| IUPAC Name: |
(3,3,5-trimethylcyclohexyl) acetate |
| Molecular Formula: |
C11H20O2 |
| SMILES: |
CC1CC(CC(C1)(C)C)OC(=O)C |
| Inchi: |
1S/C11H20O2/c1-8-5-10(13-9(2)12)7-11(3,4)6-8/h8,10H,5-7H2,1-4H3 |
| Inchi Key: |
OIVWFAFCHQDCCG-UHFFFAOYSA-N |
| Cas No: |
67859-96-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
184.28 |
| Mass (g/mol) |
184.146 |
| Molar Refractivity |
53.90 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
2 |
| Rings |
1 |
| TPSA |
26.30 |
| Hetero Atoms |
2 |
| Heavy Atoms |
13 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
83.00 @ 2.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.199 |
| Vapor Density (Air =1) |
>1 |
| Fraction Csp3 |
0.91 |
| LogP |
2.764 |
| iLOGP |
2.52 |
| XLOGP3 |
-0.16 |
| WLOGP |
2.76 |
| MLOGP |
2.48 |
| ESOL Log S |
-0.75 |
| ESOL Solubility (mg/ml) |
32.8 |
| ESOL Solubility (mol/l) |
0.178 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
0.06 |
| Ali Solubility (mg/ml) |
213 |
| Ali Solubility (mol/l) |
1.15 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
-2.31 |
| Silicos-IT Solubility (mg/ml) |
0.9 |
| 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) |
-7.54 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.778 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.136 |
| 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 |
