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: | 1365 | |
|---|---|---|
| Name: | (1R,2R,6R,7R)-4-[(2R)-2-ethylhexyl]-1-methyl-7-(propan-2-yl)-4-azatricyclo[5.2.2.0²,⁶]undec-8-ene-3,5-dione | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: n-(2-ethylhexyl)-1-isopropyl-4-methylbicyclo[2.2 | |
| Labels: | ||
| CAS: | 13358-11-7 | |
| InChi Code: | InChI=1S/C22H35NO2/c1-6-8-9-16(7-2)14-23-19(24)17-18(20(23)25)22(15(3)4)12-10-21(17,5)11-13-22/h10,12,15-18H,6-9,11,13-14H2,1-5H3/t16-,17+,18+,21+,22-/m1/s1 |
Properties
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| 0.305825461 |
experimental value |
| 0.146 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |