1,4-Dioxacyclohexadecane-5,16-dione
| Common Name: |
1,4-Dioxacyclohexadecane-5,16-dione |
| IUPAC Name: |
1,4-dioxacyclohexadecane-5,16-dione |
| Molecular Formula: |
C14H24O4 |
| SMILES: |
C1CCCCCC(=O)OCCOC(=O)CCCC1 |
| Inchi: |
1S/C14H24O4/c15-13-9-7-5-3-1-2-4-6-8-10-14(16)18-12-11-17-13/h1-12H2 |
| Inchi Key: |
GJJSUPSPZIZYPM-UHFFFAOYSA-N |
| Cas No: |
54982-83-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
256.34 |
| Mass (g/mol) |
256.167 |
| Molar Refractivity |
69.87 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
154.00 to 156.00 @ 2.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.86 |
| LogP |
2.987 |
| iLOGP |
2.99 |
| XLOGP3 |
3.61 |
| WLOGP |
2.99 |
| MLOGP |
2.27 |
| ESOL Log S |
-3.70 |
| ESOL Solubility (mg/ml) |
0.051 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.40 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.04 |
| Silicos-IT Solubility (mg/ml) |
0.23 |
| 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) |
-5.30 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.734 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.499 |
| 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 |
