Prediction of blood-brain barrier permeation using quantum chemically derived information was written by Hutter, Michael C.. And the article was included in Journal of Computer-Aided Molecular Design in 2003.Formula: C8H11N This article mentions the following:
A model for the prediction of the blood-brain distribution (logBB) is obtained by multiple regression anal. of mol. descriptors for a training set of 90 compounds The majority of the descriptors are derived from quantum chem. information using semi-empirical AM1 calculations to compute fundamental properties of the mols. investigated. The polar surface area of the compounds can be described appropriately by six descriptors derived from the mol. electrostatic potential. This set shows a strong correlation with the observed logBB. Addnl. quantum chem. computed properties that contribute to the final model comprise the ionization potential and the covalent hydrogen-bond basicity. Complementary descriptors account for the presence of certain chem. groups, the number of hydrogen-bond donors, and the number of rotatable bonds of the compounds The quality of the fit is further improved by including variables derived from principal component anal. of the mol. geometry. In the experiment, the researchers used many compounds, for example, 2-Isopropylpyridine (cas: 644-98-4Formula: C8H11N).
2-Isopropylpyridine (cas: 644-98-4) 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. Pyridine groups exist in countless molecules, and their applications include catalysis, drug design, molecular recognition, and natural product synthesis.Formula: C8H11N