Dodecamethylcyclohexasiloxane
| Common Name: |
Dodecamethylcyclohexasiloxane |
| IUPAC Name: |
2,2,4,4,6,6,8,8,10,10,12,12-dodecamethyl-1,3,5,7,9,11-hexaoxa-2,4,6,8,10,12-hexasilacyclododecane |
| Molecular Formula: |
C12H36O6Si6 |
| SMILES: |
C[Si]1(O[Si](O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)(C)C)C |
| Inchi: |
1S/C12H36O6Si6/c1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-12H3 |
| Inchi Key: |
IUMSDRXLFWAGNT-UHFFFAOYSA-N |
| Cas No: |
540-97-6 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
444.92 |
| Mass (g/mol) |
444.113 |
| Molar Refractivity |
111.40 |
| Net Charge |
|
| HBD |
|
| HBA |
6 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
55.38 |
| Hetero Atoms |
12 |
| Heavy Atoms |
24 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-3 |
| Boiling Point (°C@760.00mm Hg) |
245 |
| Vapor Pressure (mmHg@25.00 °C) |
0.0225 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
4.31 |
| iLOGP |
4.81 |
| XLOGP3 |
6.04 |
| WLOGP |
4.31 |
| MLOGP |
-1.28 |
| ESOL Log S |
-6.40 |
| ESOL Solubility (mg/ml) |
0 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Poorly soluble |
| Ali Log S |
-6.98 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-3.47 |
| Silicos-IT Solubility (mg/ml) |
0.15 |
| 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) |
-4.73 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.015 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
0.743 |
| 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 |
