PMID: 11604037Oct 18, 2001Paper

Estimating the water solubilities of crystalline compounds from their chemical structures alone

Journal of Chemical Information and Computer Sciences
J W McFarlandO A Raevsky

Abstract

Partial atomic charges are significant descriptors in predicting the water solubilities of crystalline organic compounds from their chemical structures. Lipophilicity remains the predominant factor. It was also found that quantitative estimates of hydrogen bond strengths (hydrogen bond factors) play important roles. These descriptors can be easily interpreted to guide chemists to the synthesis of compounds with increased or decreased water solubility. This work is based on a set of 22 compounds the aqueous solubilities of which were determined by a new potentiometric method, pSOL, and were confirmed, in part, by the traditional shake-flask method. A new software package, HYBOTPLUS, furnished the partial atomic charges and hydrogen bond factors.

References

Sep 1, 1992·Journal of Chemical Information and Computer Sciences·G KlopmanD M Balthasar
Aug 1, 1980·Journal of Pharmaceutical Sciences·S H Yalkowsky, S C Valvani
Jun 5, 1998·Journal of Chemical Information and Computer Sciences·J HuuskonenJ Taskinen

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Citations

Feb 26, 2014·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·H KortejärviM Yliperttula
Jul 26, 2006·Expert Opinion on Drug Metabolism & Toxicology·Christel A S Bergström
Jul 26, 2006·Expert Opinion on Drug Metabolism & Toxicology·Thomas HerzBernd Kramer
Jun 1, 2006·Expert Opinion on Drug Discovery·John C Dearden
Jul 10, 2008·Expert Opinion on Drug Metabolism & Toxicology·Tingjun Hou, Junmei Wang
Nov 15, 2007·Journal of Pharmaceutical Sciences·Anita M PerssonCurt Pettersson
Jun 26, 2007·Advanced Drug Delivery Reviews·Bernard Faller, Peter Ertl
Mar 1, 2005·Basic & Clinical Pharmacology & Toxicology·Christel A S Bergström
Sep 20, 2015·Journal of Controlled Release : Official Journal of the Controlled Release Society·Erik SöderlindChristian von Corswant
Jul 22, 2004·European Journal of Pharmaceutical Sciences : Official Journal of the European Federation for Pharmaceutical Sciences·Christel A S BergströmPer Artursson
May 7, 2013·Marine Pollution Bulletin·Michiel ClaessensColin R Janssen
Jul 23, 2016·Environmental Science and Pollution Research International·Sergio SantiagoAllan Knopf
Feb 17, 2005·Bioinformatics·Svava Osk JónsdóttirSøren Brunak
Nov 14, 2015·Environmental Science. Processes & Impacts·Guillaume CormierSébastien Sauvé
Nov 21, 2007·Chemistry & Biodiversity·Rubin Battino, Paul G Seybold
May 20, 2008·SAR and QSAR in Environmental Research·J HuuskonenD T Manallack
Sep 13, 2019·Drug Development and Industrial Pharmacy·Ardita VeseliAlbin Kristl
Apr 23, 2005·SAR and QSAR in Environmental Research·U Norinder
Jan 13, 2019·Biopharmaceutics & Drug Disposition·Biljana Gatarić, Jelena Parojčić
Apr 15, 2020·Current Drug Metabolism·Muhammad Nasir KalamNaveed Ahmed
Nov 28, 2006·Journal of Chemical Information and Modeling·Niclas Tue HansenSvava Osk Jónsdóttir
Jun 28, 2002·Journal of Chemical Information and Computer Sciences·Oleg A RaevskyOlga E Raevskaja
Feb 7, 2003·Journal of Medicinal Chemistry·Christel A S BergströmPer Artursson
Oct 18, 2012·Molecular Pharmaceutics·Florent ChevillardMaria A Miteva
Aug 17, 2020·Journal of Chemical Information and Modeling·Antonio LlinasAlex Avdeef
Feb 3, 2007·The Journal of Physical Chemistry. B·Jan WestergrenRoland Kjellander
Sep 8, 2007·Environmental Science & Technology·Tohren C G KibbeyLixia Chen
Jan 27, 2004·Journal of Chemical Information and Computer Sciences·T J HouX J Xu

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