1,2,3-Tris((1-ethoxy)ethoxy)propane
| Common Name: |
1,2,3-Tris((1-ethoxy)ethoxy)propane |
| IUPAC Name: |
1,2,3-tris(1-ethoxyethoxy)propane |
| Molecular Formula: |
C9H16O |
| SMILES: |
CCOC(C)OCC(COC(C)OCC)OC(C)OCC |
| Inchi: |
1S/C15H32O6/c1-7-16-12(4)19-10-15(21-14(6)18-9-3)11-20-13(5)17-8-2/h12-15H,7-11H2,1-6H3 |
| Inchi Key: |
NSVOKCWMHBVBIU-UHFFFAOYSA-N |
| Cas No: |
67715-82-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
140.22 |
| Mass (g/mol) |
308.22 |
| Molar Refractivity |
45.10 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
5 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
6 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
117.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.00013 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.67 |
| LogP |
2.552 |
| iLOGP |
2.43 |
| XLOGP3 |
2.98 |
| WLOGP |
2.71 |
| MLOGP |
2.28 |
| ESOL Log S |
-2.26 |
| ESOL Solubility (mg/ml) |
0.776 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.00 |
| Ali Solubility (mg/ml) |
0.14 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.29 |
| Silicos-IT Solubility (mg/ml) |
0.73 |
| 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) |
-5.04 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.255 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.544 |
| Carcinogenicity (Binary) |
1 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
