Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 1532 | |
|---|---|---|
| Name: | butyl (2R)-2-[4-(4-amino-2-fluorophenoxy)phenoxy]propanoate | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: XDE-537 n-butyl ester | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C19H22FNO4/c1-3-4-11-23-19(22)13(2)24-15-6-8-16(9-7-15)25-18-10-5-14(21)12-17(18)20/h5-10,12-13H,3-4,11,21H2,1-2H3/t13-/m1/s1 |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.779174539 |
experimental value |
| -0.4805 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |