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: | 250 | |
|---|---|---|
| Name: | 4-ethyl-7-hydroxy-3-(4-methoxyphenyl)-2H-chromen-2-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-Ethyl-7-OH-3-(p-methoxyphenyl)coumarin | |
| Labels: | ||
| CAS: | 5219-17-0 | |
| InChi Code: | InChI=1S/C18H16O4/c1-3-14-15-9-6-12(19)10-16(15)22-18(20)17(14)11-4-7-13(21-2)8-5-11/h4-10,19H,3H2,1-2H3 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -0.05 |
experimental value |
| -0.8491 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |