2-Isopropoxyethyl salicylate
| Common Name: |
2-Isopropoxyethyl salicylate |
| IUPAC Name: |
2-propan-2-yloxyethyl 2-hydroxybenzoate |
| Molecular Formula: |
C12H16O4 |
| SMILES: |
CC(C)OCCOC(=O)C1=CC=CC=C1O |
| Inchi: |
1S/C12H16O4/c1-9(2)15-7-8-16-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3 |
| Inchi Key: |
KFBPVHFUHYKWIF-UHFFFAOYSA-N |
| Cas No: |
79915-74-5 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
224.25 |
| Mass (g/mol) |
224.105 |
| Molar Refractivity |
60.06 |
| Net Charge |
|
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
6 |
| Rings |
1 |
| TPSA |
55.76 |
| Hetero Atoms |
4 |
| Heavy Atoms |
16 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
|
| Boiling Point (°C@760.00mm Hg) |
281.00 to 282.00 |
| Vapor Pressure (mmHg@25.00 °C) |
0.002 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.42 |
| LogP |
1.974 |
| iLOGP |
2.70 |
| XLOGP3 |
3.24 |
| WLOGP |
1.97 |
| MLOGP |
1.66 |
| ESOL Log S |
-3.15 |
| ESOL Solubility (mg/ml) |
0.158 |
| ESOL Solubility (mol/l) |
0.001 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-4.08 |
| Ali Solubility (mg/ml) |
0.02 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-2.89 |
| Silicos-IT Solubility (mg/ml) |
0.29 |
| 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) |
-5.37 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
1.036 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.104 |
| 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 |
