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  • Author or Editor: Anna W. Sobańska x
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In this study, a number of computed or chromatographically measured (RP-18 thin-layer chromatography [TLC]) descriptors are presented. The relationships between these descriptors and the observed (BBobs) and calculated (B2) BBB bioavailability were studied by stepwise multiple regression analysis and discriminant function analysis on a group of 34 compounds of diverse structures. Useful models of the blood—brain distribution given by the equations: BBobs = −1.19 + 2.05 B2 + 3.89 R F − 62.31 R F/PSA + 0.290 log D (R 2 = 0.85, n = 24) and B2 = 4.06 − 1.61 HA − 1.95 HD + 105.49 R F/PSA (R 2 = 0.95, n = 34) were developed and validated. Models for discrimination between CNS+ and CNS− compounds were built on the basis of R F, R F/PSA, HD, and B2 descriptors. The diagnostic power of important parameters was evaluated by cluster analysis. Thirty-four compounds examined throughout this study were successfully assigned to two clusters: CNS+ and CNS−. Analysis of variances for 6 descriptors (HD, HA, R F, R F/PSA, DM, and B2) confirmed the conclusion that the parameters of good differentiating power are B2, HA, HD, R F/PSA ,and R F. The results of the chromatographic analysis proposed in this study (RP-18 TLC) are a source of valuable information on the ability of compounds to cross the BBB. This simple, inexpensive, and very rapid chromatographic technique may be used to assess the BBB permeability of compounds isolated or synthetized on a very small scale. The computed B2 descriptor is a convenient and readily available parameter useful also in the case of theoretical structures.

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