Aqueous and cosolvent solubility data for drug-like organic compounds

Erik Rytting, Kimberley A. Lentz, Xue Qing Chen, Feng Qian, Srini Venkatesh

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Abstract

Recently 2 QSPR-based in silico models were developed in our laboratories to predict the aqueous and non-aqueous solubility of drug-like organic compounds. For the intrinsic aqueous solubility model, a set of 321 structurally diverse drugs was collected from literature for the analysis. For the PEG 400 cosolvent model, experimental data for 122 drugs were obtained by a uniform experimental procedure at 4 volume fractions of PEG 400 in water, 0%, 25%, 50%, and 75%. The drugs used in both models represent a wide range of compounds, with log P values from -5 to 7.5, and molecular weights from 100 to >600 g/mol. Because of the standardized procedure used to collect the cosolvent data and the careful assessment of quality used in obtaining literature data, both data sets have potential value for the scientific community for use in building various models that require experimental solubility data.

Original languageEnglish (US)
Article number10
JournalAAPS Journal
Volume7
Issue number1
DOIs
StatePublished - Apr 26 2005
Externally publishedYes

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Keywords

  • Aqueous
  • Cosolvent
  • Data
  • PEG 400
  • QSPR model
  • Solubility

ASJC Scopus subject areas

  • Pharmaceutical Science

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