1-Phenyl-1,2-ethanediol diacetate
| Common Name: |
1-Phenyl-1,2-ethanediol diacetate |
| IUPAC Name: |
(2-acetyloxy-2-phenylethyl) acetate |
| Molecular Formula: |
C12H14O4 |
| SMILES: |
CC(=O)OCC(C1=CC=CC=C1)OC(=O)C |
| Inchi: |
1S/C12H14O4/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3 |
| Inchi Key: |
WCYRXMRSUIXKRC-UHFFFAOYSA-N |
| Cas No: |
1596177 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
222.24 |
| Mass (g/mol) |
222.089 |
| Molar Refractivity |
58.01 |
| Net Charge |
|
| HBD |
|
| HBA |
4 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
52.60 |
| Hetero Atoms |
4 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
274 |
| Vapor Pressure (mmHg@25.00 °C) |
0.001 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.33 |
| LogP |
1.854 |
| iLOGP |
2.13 |
| XLOGP3 |
1.53 |
| WLOGP |
1.53 |
| MLOGP |
1.85 |
| ESOL Log S |
-2.06 |
| ESOL Solubility (mg/ml) |
1.92 |
| ESOL Solubility (mol/l) |
0.009 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-2.24 |
| Ali Solubility (mg/ml) |
1.27 |
| Ali Solubility (mol/l) |
0.01 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-3.01 |
| Silicos-IT Solubility (mg/ml) |
0.22 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-6.57 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.621 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.609 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
0 |
| 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 |
