Yang, Chunsheng; Zhong, Chongli published the artcile< Chirality factors and their application to QSAR studies of chiral molecules>, Category: esters-buliding-blocks, the main research area is chirality factor QSAR.
Two series of chirality factors that can distinguish enantiomers and diastereomers were developed in this work and the corresponding chiral topol. indexes were proposed. The obtained chiral topol. indexes can be used to perform QSAR studies for chiral mols. The biol. activities of fourteen 3-(3-hydroxyphenyl)- piperidines (seven pairs of enantiomers), the high-pressure thin-layer chromatog. retention indexes of eight hydroxy acids and ten amino acids (nine pairs of enantiomers), the ED50 of 23 ecdysteroids (19 pairs of diastereomers), and the corticosteroid-binding globulins affinities of 31 steroids were used to evaluate the chirality factors and the corresponding chiral topol. indexes. The QSAR models developed give satisfactory predictive accuracy. Compared with the existing methods, the chirality factor method proposed in this work has the advantage of being applicable to the existing topol. indexes directly. This makes good use of the existing topol. indexes, and thus brings convenience to the QSAR studies for chiral mols. Another advantage of the new method is that it can also correctly describe the characteristics of meso compounds
QSAR & Combinatorial Science published new progress about Chirality. 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Category: esters-buliding-blocks.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics