ArticleJournal of pharmaceutical and biomedical analysis2011
Biorelevant pK(a) (37 °C) predicted from the 2D structure of the molecule and its pK(a) at 25 °C.
Article in Journal of pharmaceutical and biomedical analysis, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 17 papers.
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Who cites it
17 citing papers in PubMed.
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- Maleic Acid as a Co-Former for Pharmaceutically Active GABA Derivatives: Mechanochemistry or Solvent Crystallization?Materials (Basel, Switzerland) · 2023Article
- The Effect of the Particle Size Reduction on the Biorelevant Solubility and Dissolution of Poorly Soluble Drugs with Different Acid-Base Character.Pharmaceutics · 2023Article
- Review
- Biocompatible Cationic Lipoamino Acids as Counterions for Oral Administration of API-Ionic Liquids.Pharmaceutical research · 2022Article
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- Evaluating pediatric and adult simulated fluids solubility: Abraham solvation parameters and multivariate analysis.Pharmaceutical research · 2021Article
- Lost in modelling and simulation?ADMET & DMPK · 2021Article
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- Prediction of aqueous intrinsic solubility of druglike molecules using Random Forest regression trained with Wiki-pS0 database.ADMET & DMPK · 2020Article
- Cocrystal Solubility Product Prediction Using an in combo Model and Simulations to Improve Design of Experiments.Pharmaceutical research · 2018Article
- Closed-Loop Doluisio (Colon, Small Intestine) and Single-Pass Intestinal Perfusion (Colon, Jejunum) in Rat-Biophysical Model and Predictions Based on Caco-2.Pharmaceutical research · 2017Article
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2 authors.
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Abstract
Values of the ionization constants at 37 °C, which are scarcely reported, are more meaningful for interpreting mechanisms of cellular transport by ionizable molecules and in mechanistic dissolution studies, which are often performed at the biorelevant temperature. An equation was developed where the pK(a) values of drug-like molecules determined at 25 °C can be simply converted to values at 37 °C, without additional measurement. The differences between the values, ΔpK(a)=pK(a)³⁷-pK(a)²⁵, were linearly fitted to a function of pK(a)²⁵ and the standard entropy of ionization, ΔS°, where the latter term was approximated by the five Abraham linear free energy solvation descriptors using multiple linear regression. The Abraham descriptors (H-bond donor and acceptor strengths, dipolar solute-solvent interactions potential, the pi- and n-electrons dispersion force, and molar volume) were determined from the 2-dimensional structure of the molecules. A total of 143 mostly drug-like molecules (207 pK(a) values at 25 °C and at 37 °C) were chosen for the study. The pK(a) values of many were determined here for the first time. Included were 34 weak acids, 85 weak bases, and 24 amphoteric compounds (6 ordinary ampholytes, 18 zwitterions).
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