Prediction of distribution coefficients from structure. Comparison of calculated and experimental data for various drugs

The efficiency of the program PrologD to predict distribution coefficients (D) at any pH and pairing ion concentration has been tested using experimen tal logo values for various drugs measured under standard conditions of buf fers and ionic strength. Clonidine derivatives, fluoroquinolones and beta-b lockers were included as particular pharmacological classes within the test ing data set. Calculations were performed using the three logP estimation o ptions implemented in the program. PrologD proved to be very efficient and can be of great advantage in drug research. Prediction patterns and correla tions between experimental and calculated data indicate acceptable results for more than 80% of the data. In addition, comparable studies using the di fferent options permitted suggestions for the more suitable logP estimation method in respect of the particular classes of compounds.