(2R)-2-[(2R,3R,4S)-3,4-Bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate
| Common Name: |
(2R)-2-[(2R,3R,4S)-3,4-Bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl dodecanoate |
| IUPAC Name: |
[(2R)-2-[(2R,3R,4S)-3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-hydroxyethyl] dodecanoate |
| Molecular Formula: |
C6H14OS |
| SMILES: |
CCCCCCCCCCCC(=O)OCC(C1C(C(CO1)OCCO)OCCO)O |
| Inchi: |
1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-20(26)29-16-18(25)21-22(28-15-13-24)19(17-30-21)27-14-12-23/h18-19,21-25H,2-17H2,1H3/t18-,19+,21-,22-/m1/s1 |
| Inchi Key: |
CRBBOOXGHMTWOC-NPDDRXJXSA-N |
| Cas No: |
9005-64-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
134.24 |
| Mass (g/mol) |
434.288 |
| Molar Refractivity |
39.71 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
1 |
| TPSA |
45.53 |
| Hetero Atoms |
10 |
| Heavy Atoms |
8 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
|
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
1.998 |
| iLOGP |
2.05 |
| XLOGP3 |
1.35 |
| WLOGP |
1.51 |
| MLOGP |
1.53 |
| ESOL Log S |
-1.26 |
| ESOL Solubility (mg/ml) |
7.4 |
| ESOL Solubility (mol/l) |
0.055 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.91 |
| Ali Solubility (mg/ml) |
1.66 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.42 |
| Silicos-IT Solubility (mg/ml) |
5.1 |
| Silicos-IT Solubility (mol/l) |
0.04 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.16 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.872 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.286 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
1 |
| 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 |
