Glycerol 3-oxotetradecanoate
| Common Name: |
Glycerol 3-oxotetradecanoate |
| IUPAC Name: |
3-oxotetradecanoic acid;propane-1,2,3-triol |
| Molecular Formula: |
C17H34O6 |
| SMILES: |
CCCCCCCCCCCC(=O)CC(=O)O.C(C(CO)O)O |
| Inchi: |
1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2 |
| Inchi Key: |
OBUIJXGSLHKGIH-UHFFFAOYSA-N |
| Cas No: |
128331-49-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
334.45 |
| Mass (g/mol) |
334.236 |
| Molar Refractivity |
91.40 |
| Net Charge |
|
| HBD |
4 |
| HBA |
6 |
| Rt Bonds |
14 |
| Rings |
|
| TPSA |
115.06 |
| Hetero Atoms |
|
| Heavy Atoms |
23 |
| 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 |
0.88 |
| LogP |
|
| iLOGP |
3.43 |
| XLOGP3 |
3.04 |
| WLOGP |
2.28 |
| MLOGP |
0.96 |
| ESOL Log S |
-2.90 |
| ESOL Solubility (mg/ml) |
0.416 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-5.12 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.05 |
| Silicos-IT Solubility (mg/ml) |
0.03 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-6.18 |
| Bioavailability Score |
0.56 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.49 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.033 |
| 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 |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
