9-Octadecenoic acid (9Z)-, 2,3-bis(acetyloxy)propyl ester
| Common Name: |
9-Octadecenoic acid (9Z)-, 2,3-bis(acetyloxy)propyl ester |
| IUPAC Name: |
2,3-diacetyloxypropyl octadec-9-enoate |
| Molecular Formula: |
C25H44O6 |
| SMILES: |
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)C)OC(=O)C |
| Inchi: |
1S/C25H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)30-21-24(31-23(3)27)20-29-22(2)26/h11-12,24H,4-10,13-21H2,1-3H3 |
| Inchi Key: |
KXLSJQTXSAYFDL-UHFFFAOYSA-N |
| Cas No: |
28060-90-4 |
| Name |
Value |
| Lipinski Violations |
1 |
| Ghose Violations |
2 |
| Veber Violations |
1 |
| Egan Violations |
1 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
440.61 |
| Mass (g/mol) |
440.314 |
| Molar Refractivity |
125.67 |
| Net Charge |
|
| HBD |
|
| HBA |
6 |
| Rt Bonds |
23 |
| Rings |
|
| TPSA |
78.90 |
| Hetero Atoms |
6 |
| Heavy Atoms |
31 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
487.00 to 490.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
6.062 |
| iLOGP |
5.33 |
| XLOGP3 |
7.44 |
| WLOGP |
6.06 |
| MLOGP |
4.17 |
| ESOL Log S |
-5.74 |
| ESOL Solubility (mg/ml) |
0.001 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-8.93 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-6.61 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Poorly soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-3.71 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.917 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.142 |
| 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 |
0 |
| Thyroid Receptor Binding |
0 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
