1,3-Dioxacyclohexadecane-4,16-dione
| Common Name: |
1,3-Dioxacyclohexadecane-4,16-dione |
| IUPAC Name: |
1,3-dioxacyclohexadecane-4,16-dione |
| Molecular Formula: |
C14H24O4 |
| SMILES: |
C1CCCCCC(=O)OCOC(=O)CCCCC1 |
| Inchi: |
1S/C14H24O4/c15-13-10-8-6-4-2-1-3-5-7-9-11-14(16)18-12-17-13/h1-12H2 |
| Inchi Key: |
BAJZDJVNEWQMHU-UHFFFAOYSA-N |
| Cas No: |
CAS-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
256.34 |
| Mass (g/mol) |
256.167 |
| Molar Refractivity |
58.49 |
| Net Charge |
|
| HBD |
|
| HBA |
2 |
| Rt Bonds |
3 |
| Rings |
|
| TPSA |
52.60 |
| Hetero Atoms |
|
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.75 |
| LogP |
4.3 |
| iLOGP |
2.65 |
| XLOGP3 |
3.53 |
| WLOGP |
2.93 |
| MLOGP |
2.65 |
| ESOL Log S |
-3.08 |
| ESOL Solubility (mg/ml) |
0.162 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.77 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.16 |
| Silicos-IT Solubility (mg/ml) |
1.37 |
| 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) |
-4.99 |
| Bioavailability Score |
0.55 |
| Caco2 |
|
| Human Intestinal Absorption |
|
| Plasm Protein Binding |
|
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
|
| Acute Oral Toxicity |
|
| Carcinogenicity (Binary) |
|
| Carcinogenicity (Trinary) |
null |
| Eye Irritation |
|
| Hepatotoxicity |
|
| Androgen Receptor Binding |
|
| Aromatase Binding |
|
| Estrogen Receptor Binding |
|
| Glucocorticoid Receptor Binding |
|
| Thyroid Receptor Binding |
|
| BRCP inhibitor |
|
| BSEP inhibitor |
|
| OATP1B1 inhibitor |
|
| OATP1B3 inhibitor |
|
| OATP2B1 inhibitor |
|
| OCT1 inhibitor |
|
| OCT2 inhibitor |
|
