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: | 332 | |
|---|---|---|
| Name: | 4-[(2S)-butan-2-yl]phenol | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 4-(1-Methylpropyl)phenol | |
| Labels: | ||
| CAS: | 99-71-8 | |
| InChi Code: | InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m0/s1 |
Properties
M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)
| Value | Source or prediction |
|---|---|
| -3.37 |
experimental value |
| -2.5471 |
Tab2.Model_4: EDC estrogen receptor binding (Training set) |
M5.logHLn: Biotransformation half-lives in fish
| Value | Source or prediction |
|---|---|
| -0.844174539 |
experimental value |
| -0.7955 |
Tab2.Model_5: Metab. biotransf. fish (Training set) |