Comparative chemometric analysis, ranking and selection of lipophilicity parameters of 6-chloro-1,3,5-triazine derivatives with acyclic and cyclic substituents

In the present paper, chemometric analysis, ranking and selection of most suitable in silico lipophilicity parameters eight alkyl cycloalkyl s-triazine derivatives were carried out. The calculated using various computational approaches computer programs. conducted analysis is basis for further studies aimed to define, compare examine influence substituents, introduced 6-chloro-1,3,5-triazine-2,4-diamine structure, on molecular bioactivity. methods used study are pattern recognition methods, such as hierarchical cluster (HCA) sum differences (SRD). obtained results indicate that following descriptors can be chosen interpretation studied series derivatives: AlogP, MlogP, WLOGP, logPKLOP logPPHYS. descriptor iLOGP was marked least compounds. validated by 7-fold cross-validation approach comparison ranks random numbers (CRRN).