1,4-Dioxacycloheptadecane-5,17-dione
| Strength: |
medium |
| Evidences: |
|
25977809
Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.
|
|
| Common Name: |
1,4-Dioxacycloheptadecane-5,17-dione |
| IUPAC Name: |
1,4-dioxacycloheptadecane-5,17-dione |
| Molecular Formula: |
C15H26O4 |
| SMILES: |
C1CCCCCC(=O)OCCOC(=O)CCCCC1 |
| Inchi: |
1S/C15H26O4/c16-14-10-8-6-4-2-1-3-5-7-9-11-15(17)19-13-12-18-14/h1-13H2 |
| Inchi Key: |
XRHCAGNSDHCHFJ-UHFFFAOYSA-N |
| Cas No: |
105-95-3 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
270.36 |
| Mass (g/mol) |
270.183 |
| Molar Refractivity |
74.67 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
19 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
0-7 |
| Boiling Point (°C@760.00mm Hg) |
330.00 to 331.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.87 |
| LogP |
3.378 |
| iLOGP |
3.00 |
| XLOGP3 |
4.15 |
| WLOGP |
3.38 |
| MLOGP |
2.53 |
| ESOL Log S |
-4.13 |
| ESOL Solubility (mg/ml) |
0.02 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.96 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.32 |
| Silicos-IT Solubility (mg/ml) |
0.13 |
| 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) |
-5.00 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.749 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.514 |
| 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 |
