10967/177 - QDB Compounds

QsarDB Repository

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:338
Name:2-[(2S)-butan-2-yl]phenol
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 2-sec-Butylphenol
Labels:
CAS:89-72-5
InChi Code:InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3/t8-/m0/s1

Properties

M4.logRBA: Estrogen receptor relative binding affinity as log(RBA)

ValueSource or prediction
-3.54

experimental value

-2.8265

Tab2.Model_4: EDC estrogen receptor binding (Training set)