Glyceryl 5-hydroxydecanoate
| Common Name: |
Glyceryl 5-hydroxydecanoate |
| IUPAC Name: |
2,3-dihydroxypropyl 5-hydroxydecanoate |
| Molecular Formula: |
C13H26O5 |
| SMILES: |
CCCCCC(CCCC(=O)OCC(CO)O)O |
| Inchi: |
1S/C13H26O5/c1-2-3-4-6-11(15)7-5-8-13(17)18-10-12(16)9-14/h11-12,14-16H,2-10H2,1H3 |
| Inchi Key: |
ILJDYMFZBMWGGZ-UHFFFAOYSA-N |
| Cas No: |
26446-31-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
262.34 |
| Mass (g/mol) |
262.178 |
| Molar Refractivity |
69.38 |
| Net Charge |
|
| HBD |
3 |
| HBA |
5 |
| Rt Bonds |
12 |
| Rings |
|
| TPSA |
86.99 |
| Hetero Atoms |
5 |
| Heavy Atoms |
18 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
100.00 @ 2.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.92 |
| LogP |
0.994 |
| iLOGP |
2.64 |
| XLOGP3 |
1.37 |
| WLOGP |
0.99 |
| MLOGP |
0.86 |
| ESOL Log S |
-1.54 |
| ESOL Solubility (mg/ml) |
7.61 |
| ESOL Solubility (mol/l) |
0.029 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-2.80 |
| Ali Solubility (mg/ml) |
0.42 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.98 |
| Silicos-IT Solubility (mg/ml) |
2.78 |
| Silicos-IT Solubility (mol/l) |
0.01 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.93 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.558 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.83 |
| 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 |
1 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
