(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate
| Common Name: |
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate |
| IUPAC Name: |
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 5-hydroxydecanoate |
| Molecular Formula: |
C16H30O5 |
| SMILES: |
CCCCCC(CCCC(=O)OCC1COC(O1)(C)C)O |
| Inchi: |
1S/C16H30O5/c1-4-5-6-8-13(17)9-7-10-15(18)19-11-14-12-20-16(2,3)21-14/h13-14,17H,4-12H2,1-3H3 |
| Inchi Key: |
REYDYLGZGYQXQP-UHFFFAOYSA-N |
| Cas No: |
172201-58-0 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
302.41 |
| Mass (g/mol) |
302.209 |
| Molar Refractivity |
81.57 |
| Net Charge |
|
| HBD |
1 |
| HBA |
5 |
| Rt Bonds |
11 |
| Rings |
1 |
| TPSA |
64.99 |
| Hetero Atoms |
5 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
160.00 to 162.00 @ 10.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.94 |
| LogP |
2.793 |
| iLOGP |
3.86 |
| XLOGP3 |
2.74 |
| WLOGP |
2.79 |
| MLOGP |
1.65 |
| ESOL Log S |
-2.72 |
| ESOL Solubility (mg/ml) |
0.583 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.76 |
| Ali Solubility (mg/ml) |
0.05 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.50 |
| Silicos-IT Solubility (mg/ml) |
0.1 |
| 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) |
-6.20 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.79 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.845 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
