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: | 241 | |
|---|---|---|
| Name: | 4-[(3S,4R)-4-(4-methylphenyl)hexan-3-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 3-(p-Phenol)-4-(p-tolyl)-hexane | |
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1S/C19H24O/c1-4-18(15-8-6-14(3)7-9-15)19(5-2)16-10-12-17(20)13-11-16/h6-13,18-20H,4-5H2,1-3H3/t18-,19+/m0/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| 0.6 |
experimental value |
| 0.8656 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |