Ethyl 3,5,5-trimethylhexanoate
| Common Name: |
Ethyl 3,5,5-trimethylhexanoate |
| IUPAC Name: |
ethyl 3,5,5-trimethylhexanoate |
| Molecular Formula: |
C7H13NS |
| SMILES: |
CCOC(=O)CC(C)CC(C)(C)C |
| Inchi: |
1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3 |
| Inchi Key: |
NMZMQQBBZRGLPJ-UHFFFAOYSA-N |
| Cas No: |
67707-75-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
143.25 |
| Mass (g/mol) |
186.162 |
| Molar Refractivity |
48.25 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
37.66 |
| Hetero Atoms |
2 |
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
83.00 to 85.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.47 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
3.012 |
| iLOGP |
2.23 |
| XLOGP3 |
1.86 |
| WLOGP |
1.80 |
| MLOGP |
1.35 |
| ESOL Log S |
-1.83 |
| ESOL Solubility (mg/ml) |
2.1 |
| ESOL Solubility (mol/l) |
0.015 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.27 |
| Ali Solubility (mg/ml) |
0.77 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.81 |
| Silicos-IT Solubility (mg/ml) |
2.22 |
| Silicos-IT Solubility (mol/l) |
0.02 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.85 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.563 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.738 |
| 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 |
