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: | 237 | |
|---|---|---|
| Name: | 4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Monomethyl ether hexestrol | |
| Labels: | ||
| CAS: | 13026-26-1 | |
| InChi Code: | InChI=1S/C19H24O2/c1-4-18(14-6-10-16(20)11-7-14)19(5-2)15-8-12-17(21-3)13-9-15/h6-13,18-20H,4-5H2,1-3H3/t18-,19+/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 0.97 |
experimental value |
| 1.0162 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |