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: | 246 | |
|---|---|---|
| Name: | (3S)-14,16-dihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecine-1,7-dione | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Zearalanone | |
| Labels: | ||
| CAS: | 5975-78-0 | |
| InChi Code: | InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m0/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 0.32 |
experimental value |
| 0.2919 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |