Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibiotics was written by Viswanadhan, Vellarkad N.;Ghose, Arup K.;Revankar, Ganapathi R.;Robins, Roland K.. And the article was included in Journal of Chemical Information and Computer Sciences in 1989.Safety of 4-Hexylpyridine This article mentions the following:
At. values for physicochem. properties are an important guide for correlating the observed biol. activity of the ligands to their chem. structure. The objective of the present work was to (i) report the hydrophobicity and the molar refractivity for P and Se atoms at different structural environments that are ubiquitous in biol. active systems, (ii) refine the at. values of the various elements reported earlier to satisfy the largely extended data set, and (iii) suggest a method for selecting the best superposition of different mols. on a reference structure using these at. physicochem. properties. The octanol-water partition coefficient was used to scale the at. hydrophobicity. The hydrophobicity values of 120 atom types were evaluated from 893 compounds The observed and calculated octanol-water partition coefficient showed a correlation coefficient of 0.926 and a standard deviation of 0.496. The at. refractivity values were evaluated from the molar refractivities of 538 compounds; the corresponding correlation coefficient and standard deviation were 0.999 and 0.774, resp. The at. values were tested by predicting the resp. properties for a large number of compounds The superposition methods was applied to certain naturally occurring nucleoside antibiotics. The algorithm presented showed various important superpositions of 閳? mols. with min. phys. assistance to avoid any personal bias. In the experiment, the researchers used many compounds, for example, 4-Hexylpyridine (cas: 27876-24-0Safety of 4-Hexylpyridine).
4-Hexylpyridine (cas: 27876-24-0) belongs to pyridine derivatives. Pyridine’s the lone pair does not contribute to the aromatic system but importantly influences the chemical properties of pyridine, as it easily supports bond formation via an electrophilic attack. One of the examples of pyridines is the well-known alkaloid lithoprimidine, which is an A3 adenosine receptor antagonist and N,N-dimethylaminopyridine (DMAP) analog, commonly used in organic synthesis.Safety of 4-Hexylpyridine