1,8-Dioxacycloheptadecan-9-one
| Common Name: |
1,8-Dioxacycloheptadecan-9-one |
| IUPAC Name: |
1,8-dioxacycloheptadecan-9-one |
| Molecular Formula: |
C15H28O3 |
| SMILES: |
C1CCCCOCCCCCCOC(=O)CCC1 |
| Inchi: |
1S/C15H28O3/c16-15-11-7-3-1-2-4-8-12-17-13-9-5-6-10-14-18-15/h1-14H2 |
| Inchi Key: |
MZLRFHKWWCSGHB-UHFFFAOYSA-N |
| Cas No: |
1725-01-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
256.38 |
| Mass (g/mol) |
256.204 |
| Molar Refractivity |
74.47 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
1 |
| TPSA |
35.53 |
| Hetero Atoms |
3 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
157.00 to 162.00 @ 5.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.93 |
| LogP |
3.851 |
| iLOGP |
3.20 |
| XLOGP3 |
3.80 |
| WLOGP |
3.85 |
| MLOGP |
2.67 |
| ESOL Log S |
-3.82 |
| ESOL Solubility (mg/ml) |
0.039 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.24 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.43 |
| Silicos-IT Solubility (mg/ml) |
0.09 |
| 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) |
-5.17 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.702 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.792 |
| 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 |
