PMID: 7525921Jul 1, 1994Paper

Estimation and correlation of drug water solubility with pharmacological parameters required for biological activity

Journal of Pharmaceutical Sciences
M M MorelockJ L Wright

Abstract

A procedure for estimating the molar water solubility (S) for a series of structurally related drug compounds is presented. HPLC methods for the determination of partition coefficients (P) are combined with semiempirical calculations for S. Multidimensional plots are developed with the physical constants S and P along the x and y axes and with a biological response, e.g. IC50 or ED50, along the z axis. Other attributes, e.g. bioavailability or biodistribution, can be added by color coding, shading, or numbering. Since the methods have a high throughput capability, parameters governing the events leading to pharmacological action [i.e. gastrointestinal dissolution (S), absorption (P), blood level (bioavailability), and biological action (IC50, EC50)] can be correlated for drug series comprising large numbers of compounds.

References

Aug 1, 1981·Journal of Pharmaceutical Sciences·S H Yalkowsky

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Citations

Jun 24, 2000·Bioorganic & Medicinal Chemistry Letters·W L Jorgensen, E M Duffy
Apr 6, 2007·Chemical & Pharmaceutical Bulletin·Jahanbakhsh Ghasemi, Saadi Saaidpour
Jun 1, 2006·Expert Opinion on Drug Discovery·John C Dearden
Nov 20, 2014·ACS Medicinal Chemistry Letters·Won-Gil LeeWilliam L Jorgensen
Jun 25, 2009·Chemical Biology & Drug Design·Bruno LouisPadmakar V Khadikar
Feb 6, 2009·Molecular Nutrition & Food Research·Vlassios GoulasIoannis P Gerothanassis
Mar 30, 2001·Journal of Chemical Information and Computer Sciences·Y Ran, S H Yalkowsky
Oct 25, 2013·Journal of the American Chemical Society·Won-Gil LeeWilliam L Jorgensen
Nov 22, 2005·Bioorganic & Medicinal Chemistry Letters·Juliana Ruiz-CaroWilliam L Jorgensen
Jan 10, 2002·American Journal of Therapeutics·Vasant Ranade, John C Somberg
Nov 4, 2017·Journal of Enzyme Inhibition and Medicinal Chemistry·Tomasz FrączekPiotr Paneth
Mar 4, 2000·The Journal of Pharmacy and Pharmacology·A PagliaraB Testa
Apr 1, 1997·Journal of Pharmaceutical Sciences·J HuuskonenJ Taskinen
Jun 5, 1998·Journal of Chemical Information and Computer Sciences·J HuuskonenJ Taskinen
Aug 24, 2000·Journal of Medicinal Chemistry·F LombardoM H Abraham
Jan 26, 2005·Journal of Chemical Information and Modeling·Cornel CatanaPieter F W Stouten

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