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: | 279 | |
|---|---|---|
| Name: | 4-[(2R,4R)-4,6-dimethylheptan-2-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: Phenol. nonyl- (mixed isomers) | |
| Labels: | ||
| CAS: | 25154-52-3 | |
| InChi Code: | InChI=1S/C15H24O/c1-11(2)9-12(3)10-13(4)14-5-7-15(16)8-6-14/h5-8,11-13,16H,9-10H2,1-4H3/t12-,13-/m1/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -1.53 |
experimental value |
| -1.5141 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.454174539 |
experimental value |
| -0.1986 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |