Propylene glycol dibenzoate
| Common Name: |
Propylene glycol dibenzoate |
| IUPAC Name: |
2-benzoyloxypropyl benzoate |
| Molecular Formula: |
C13H18O |
| SMILES: |
CC(COC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2 |
| Inchi: |
1S/C17H16O4/c1-13(21-17(19)15-10-6-3-7-11-15)12-20-16(18)14-8-4-2-5-9-14/h2-11,13H,12H2,1H3 |
| Inchi Key: |
UMVMVEZHMZTUHD-UHFFFAOYSA-N |
| Cas No: |
19224-26-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
190.28 |
| Mass (g/mol) |
284.105 |
| Molar Refractivity |
60.61 |
| Net Charge |
|
| HBD |
|
| HBA |
1 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
17.07 |
| Hetero Atoms |
4 |
| Heavy Atoms |
14 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
-3 |
| Boiling Point (°C@760.00mm Hg) |
232.00 @ 12.00 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
0.000003 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.46 |
| LogP |
3.089 |
| iLOGP |
2.56 |
| XLOGP3 |
3.31 |
| WLOGP |
3.19 |
| MLOGP |
3.25 |
| ESOL Log S |
-3.16 |
| ESOL Solubility (mg/ml) |
0.132 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.34 |
| Ali Solubility (mg/ml) |
0.09 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-4.01 |
| Silicos-IT Solubility (mg/ml) |
0.02 |
| 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) |
-5.11 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.774 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
1 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.778 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
1 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
