Unified physicochemical property estimation relationships (UPPER)

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The knowledge of physicochemical properties of organic compounds becomes increasingly important in pharmaceutical sciences, chemical engineering, and other fields. In this study, we developed UPPER (Unified Physicochemical Property Estimation Relationships), a comprehensive model for the estimation of 20 physicochemical properties of organic compounds. UPPER is a system of thermodynamically sound relationships that relate the various phase-transition properties to one another, which includes transition heats, transition entropies, transition temperatures, molar volume, vapor pressure, solubilities and partition coefficients in different solvents, and so on. UPPER integrates group contributions with the molecular geometric factors that affect transition entropies. All of the predictions are directly based on molecular structure. As a result, the proposed model provides a simple and accurate prediction of the properties studied. UPPER is designed to predict industrially, pharmaceutically, and environmentally relevant physicochemical properties. It can be an aid for the efficient design and synthesis of compounds with optimal physicochemical properties.

Original languageEnglish (US)
Pages (from-to)2710-2723
Number of pages14
JournalJournal of pharmaceutical sciences
Volume103
Issue number9
DOIs
StatePublished - Sep 2014

Keywords

  • QSPR
  • drug-like properties
  • log P
  • molecular modeling
  • multivariate analysis
  • physicochemical properties
  • solubility
  • thermodynamics

ASJC Scopus subject areas

  • Pharmaceutical Science

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