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: | 317 | |
|---|---|---|
| Name: | 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Formononetin | |
| Labels: | ||
| CAS: | 485-72-3 | |
| InChi Code: | InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -2.98 |
experimental value |
| -1.8004 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |