COMPARISON OF PARTITION COEFFICIENT (LOG P) OF DRUGS: COMPUTATIONAL AND EXPERIMENTAL DATA STUDY
Rimadani Pratiwi, DE ISMI ALFI MAHMUDAH, Nyi Mekar Saptarini, Meilia Suherman, Sandra Megantara · International Journal of Applied Pharmaceutics · 2023
Objective: The objective of this study was to determine the accuracy of the Log P calculation program (OSIRIS®, SCF bio®, Molinspiration®, ALOGPS 2.1®, Molsoft®, ACD/logP ®, PkCSM ®, and Swiss ADME ®) comparing it with the Log P value from the experimental results of the partition coefficient between n-octanol-water (Log P exp) taken from journals and databases. Methods: The predicted results of the computational Log P as the independent variable and the experimental Log P as the dependent variable then the data were analyzed statistically with the SPSS program to find the best correlation. Results: In this study, the result shows that the applications that have the best correlation with the experimental Log P are ACDlogP, MolLogP, and ALOGPS, with successive results of the R square are 0.928, 0.921, and 0.907, respectively. The results of this correlation are expressed by positive results and high-degree correlations are obtained. Conclusion: This result suggests that the Log P calculation program (ACDlogP, MolLogP, and ALOGPS) has a good correlation with the experimental Log P value in determining the lipophilicity of the compound.