4,6,9-Trimethyl-3,5,8,10-tetraoxadodecane
| Common Name: |
4,6,9-Trimethyl-3,5,8,10-tetraoxadodecane |
| IUPAC Name: |
1,2-bis(1-ethoxyethoxy)propane |
| Molecular Formula: |
C7H8N2O |
| SMILES: |
CCOC(C)OCC(C)OC(C)OCC |
| Inchi: |
1S/C11H24O4/c1-6-12-10(4)14-8-9(3)15-11(5)13-7-2/h9-11H,6-8H2,1-5H3 |
| Inchi Key: |
TZVJNJVDGXFMCF-UHFFFAOYSA-N |
| Cas No: |
67715-79-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
3 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
136.15 |
| Mass (g/mol) |
220.167 |
| Molar Refractivity |
37.19 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
1 |
| Rings |
|
| TPSA |
42.85 |
| Hetero Atoms |
4 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
236.00 to 237.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.066 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.29 |
| LogP |
2.173 |
| iLOGP |
1.72 |
| XLOGP3 |
0.62 |
| WLOGP |
0.99 |
| MLOGP |
-0.35 |
| ESOL Log S |
-1.45 |
| ESOL Solubility (mg/ml) |
4.8 |
| ESOL Solubility (mol/l) |
0.035 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.09 |
| Ali Solubility (mg/ml) |
11 |
| Ali Solubility (mol/l) |
0.08 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-2.34 |
| Silicos-IT Solubility (mg/ml) |
0.62 |
| 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) |
-6.69 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.257 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.426 |
| Carcinogenicity (Binary) |
1 |
| 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 |
