Propylene glycol dicaprylate
| Common Name: |
Propylene glycol dicaprylate |
| IUPAC Name: |
2-octanoyloxypropyl octanoate |
| Molecular Formula: |
C19H36O4 |
| SMILES: |
CCCCCCCC(=O)OCC(C)OC(=O)CCCCCCC |
| Inchi: |
1S/C19H36O4/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3 |
| Inchi Key: |
OVYMWJFNQQOJBU-UHFFFAOYSA-N |
| Cas No: |
7384-98-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
328.49 |
| Mass (g/mol) |
328.261 |
| Molar Refractivity |
96.02 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
17 |
| Rings |
|
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
23 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
396.00 to 398.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.000001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.89 |
| LogP |
5.182 |
| iLOGP |
4.64 |
| XLOGP3 |
6.43 |
| WLOGP |
5.18 |
| MLOGP |
3.88 |
| ESOL Log S |
-4.81 |
| ESOL Solubility (mg/ml) |
0.005 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-7.33 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-5.71 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-3.74 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.664 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.174 |
| 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 |
1 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
