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: | 233 | |
|---|---|---|
| Name: | 4-[(2E)-3-(4-hydroxyphenyl)but-2-en-2-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Dimethylstilbestrol | |
| Labels: | ||
| CAS: | 552-80-7 | |
| InChi Code: | InChI=1S/C16H16O2/c1-11(13-3-7-15(17)8-4-13)12(2)14-5-9-16(18)10-6-14/h3-10,17-18H,1-2H3/b12-11+ |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 1.16 |
experimental value |
| -0.1589 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |