2,3-Dihydroxypropyl 5-hydroxydodecanoate
| Common Name: |
2,3-Dihydroxypropyl 5-hydroxydodecanoate |
| IUPAC Name: |
2,3-dihydroxypropyl 5-hydroxydodecanoate |
| Molecular Formula: |
C15H30O5 |
| SMILES: |
CCCCCCCC(CCCC(=O)OCC(CO)O)O |
| Inchi: |
1S/C15H30O5/c1-2-3-4-5-6-8-13(17)9-7-10-15(19)20-12-14(18)11-16/h13-14,16-18H,2-12H2,1H3 |
| Inchi Key: |
KCEQGTJBAICOKH-UHFFFAOYSA-N |
| Cas No: |
26446-32-2 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
290.40 |
| Mass (g/mol) |
290.209 |
| Molar Refractivity |
78.99 |
| Net Charge |
|
| HBD |
3 |
| HBA |
5 |
| Rt Bonds |
14 |
| Rings |
|
| TPSA |
86.99 |
| Hetero Atoms |
5 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
20.00 @ 1.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.93 |
| LogP |
1.774 |
| iLOGP |
2.82 |
| XLOGP3 |
2.45 |
| WLOGP |
1.77 |
| MLOGP |
1.38 |
| ESOL Log S |
-2.26 |
| ESOL Solubility (mg/ml) |
1.6 |
| ESOL Solubility (mol/l) |
0.006 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.92 |
| Ali Solubility (mg/ml) |
0.03 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-2.77 |
| Silicos-IT Solubility (mg/ml) |
0.49 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.33 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.675 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.778 |
| 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 |
