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

doi:10.22159/ijap.2023.v15s2.29

Authors

RIMADANI PRATIWI Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor-45363, Indonesia
DE ISMI ALFI MAHMUDAH Faculty of Mathematics and Natural Sciences, Garut Univeristy, Garut-44151, Indonesia
NYI MEKAR SAPTARINI Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor-45363, Indonesia
MEILIA SUHERMAN Faculty of Mathematics and Natural Sciences, Garut Univeristy, Garut-44151, Indonesia
SANDRA MEGANTARA Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor-45363, Indonesia

DOI:

https://doi.org/10.22159/ijap.2023.v15s2.29

Keywords:

Partition coefficient, Log P, Drug, Computational study, Experimental study, Statistical analysis

Abstract

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.

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