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: | 234 | |
|---|---|---|
| Name: | 11-[(1S,4aS,4bR,5R,10bS,12aS)-1,8-dihydroxy-12a-methyl-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydrochrysen-5-yl]-N-butyl-N-methylundecanamide | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: ICI 164384 | |
| Labels: | ||
| CAS: | 98007-99-9 | |
| InChi Code: | InChI=1S/C35H57NO3/c1-4-5-23-36(3)33(39)18-13-11-9-7-6-8-10-12-15-26-24-27-25-28(37)19-20-29(27)30-21-22-35(2)31(34(26)30)16-14-17-32(35)38/h19-20,25-26,30-32,34,37-38H,4-18,21-24H2,1-3H3/t26-,30-,31+,32+,34-,35+/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 1.16 |
experimental value |
| 2.3649 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |