Glycerides, palm-oil mono-and di-, hydrogenated, 3-oxododecanoates
| Common Name: |
Glycerides, palm-oil mono-and di-, hydrogenated, 3-oxododecanoates |
| IUPAC Name: |
1-hydroxypropan-2-olate;3-oxododecanoic acid |
| Molecular Formula: |
C15H29O5 |
| SMILES: |
CCCCCCCCCC(=O)CC(=O)O.CC(CO)[O-] |
| Inchi: |
1S/C12H22O3.C3H7O2/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15;1-3(5)2-4/h2-10H2,1H3,(H,14,15);3-4H,2H2,1H3/q;-1 |
| Inchi Key: |
BJZAPYXFEXWQQS-UHFFFAOYSA-N |
| Cas No: |
91052-70-9 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
289.39 |
| Mass (g/mol) |
289.201 |
| Molar Refractivity |
79.10 |
| Net Charge |
-1 |
| HBD |
2 |
| HBA |
5 |
| Rt Bonds |
11 |
| Rings |
|
| TPSA |
97.66 |
| Hetero Atoms |
3 |
| Heavy Atoms |
20 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
66.00 to 68.00 |
| Boiling Point (°C@760.00mm Hg) |
427.00 to 429.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.87 |
| LogP |
3.171 |
| iLOGP |
3.63 |
| XLOGP3 |
3.01 |
| WLOGP |
2.97 |
| MLOGP |
1.28 |
| ESOL Log S |
-2.80 |
| ESOL Solubility (mg/ml) |
0.454 |
| ESOL Solubility (mol/l) |
0.002 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.73 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-3.24 |
| Silicos-IT Solubility (mg/ml) |
0.17 |
| 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) |
-5.93 |
| Bioavailability Score |
0.56 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.405 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.821 |
| 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 |
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 |
