3-Oxooctanoic acid glyceride
| Common Name: |
3-Oxooctanoic acid glyceride |
| IUPAC Name: |
3-oxooctanoic acid;propane-1,2,3-triol |
| Molecular Formula: |
C11H22O6 |
| SMILES: |
CCCCCC(=O)CC(=O)O.C(C(CO)O)O |
| Inchi: |
1S/C8H14O3.C3H8O3/c1-2-3-4-5-7(9)6-8(10)11;4-1-3(6)2-5/h2-6H2,1H3,(H,10,11);3-6H,1-2H2 |
| Inchi Key: |
MGCDWHRMOGSFGG-UHFFFAOYSA-N |
| Cas No: |
91052-68-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
250.29 |
| Mass (g/mol) |
250.142 |
| Molar Refractivity |
62.56 |
| Net Charge |
-1 |
| HBD |
4 |
| HBA |
6 |
| Rt Bonds |
8 |
| Rings |
|
| TPSA |
115.06 |
| Hetero Atoms |
3 |
| Heavy Atoms |
17 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
49.00 to 52.00 |
| Boiling Point (°C@760.00mm Hg) |
372.00 to 374.00 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.82 |
| LogP |
1.611 |
| iLOGP |
1.60 |
| XLOGP3 |
-0.21 |
| WLOGP |
-0.06 |
| MLOGP |
-0.61 |
| ESOL Log S |
-0.73 |
| ESOL Solubility (mg/ml) |
46.4 |
| ESOL Solubility (mol/l) |
0.186 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-1.75 |
| Ali Solubility (mg/ml) |
4.46 |
| Ali Solubility (mol/l) |
0.02 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-1.60 |
| Silicos-IT Solubility (mg/ml) |
6.27 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.98 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.255 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.069 |
| 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 |
