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: | 226 | |
|---|---|---|
| Name: | (1S,4aS,4bR,5R,10bS,12aS)-12a-methyl-5-{9-[(S)-4,4,5,5,5-pentafluoropentanesulfinyl]nonyl}-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysene-1,8-diol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: ICI 182780 | |
| Labels: | ||
| CAS: | 129453-61-8 | |
| InChi Code: | InChI=1S/C33H49F5O3S/c1-31-18-16-27-26-15-14-25(39)22-24(26)21-23(30(27)28(31)12-9-13-29(31)40)11-7-5-3-2-4-6-8-19-42(41)20-10-17-32(34,35)33(36,37)38/h14-15,22-23,27-30,39-40H,2-13,16-21H2,1H3/t23-,27-,28+,29+,30-,31+,42+/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 1.57 |
experimental value |
| 1.6178 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |