2-Hydroxypropane-1,3-diyl diacetate
| Common Name: |
2-Hydroxypropane-1,3-diyl diacetate |
| IUPAC Name: |
(3-acetyloxy-2-hydroxypropyl) acetate |
| Molecular Formula: |
C7H12O5 |
| SMILES: |
CC(=O)OCC(COC(=O)C)O |
| Inchi: |
1S/C7H12O5/c1-5(8)11-3-7(10)4-12-6(2)9/h7,10H,3-4H2,1-2H3 |
| Inchi Key: |
MPPODKLDCLFLKT-UHFFFAOYSA-N |
| Cas No: |
25395-31-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
2 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
176.17 |
| Mass (g/mol) |
176.068 |
| Molar Refractivity |
39.49 |
| Net Charge |
|
| HBD |
1 |
| HBA |
5 |
| Rt Bonds |
6 |
| Rings |
|
| TPSA |
72.83 |
| Hetero Atoms |
5 |
| Heavy Atoms |
12 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
245.00 to 280.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.007 |
| Vapor Density (Air =1) |
6.1 |
| Fraction Csp3 |
0.71 |
| LogP |
-0.527 |
| iLOGP |
1.88 |
| XLOGP3 |
-0.61 |
| WLOGP |
-0.53 |
| MLOGP |
-0.23 |
| ESOL Log S |
-0.15 |
| ESOL Solubility (mg/ml) |
124 |
| ESOL Solubility (mol/l) |
0.705 |
| ESOL Class: esol_class |
Very soluble |
| Ali Log S |
-0.45 |
| Ali Solubility (mg/ml) |
62.8 |
| Ali Solubility (mol/l) |
0.36 |
| Ali Class |
Very soluble |
| Silicos-IT LogSw |
-0.31 |
| Silicos-IT Solubility (mg/ml) |
85.7 |
| Silicos-IT Solubility (mol/l) |
0.49 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-7.81 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.345 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
1 |
| Acute Oral Toxicity |
1.465 |
| 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 |
