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Molecular characteristics for solid-state limited solubility
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy.
Uppsala University, Disciplinary Domain of Medicine and Pharmacy, Faculty of Pharmacy, Department of Pharmacy.
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2008 (English)In: Journal of Medicinal Chemistry, ISSN 0022-2623, E-ISSN 1520-4804, Vol. 51, no 10, p. 3035-3039Article in journal (Refereed) Published
Abstract [en]

Solubility and solid-state characteristics were determined and multivariate data analysis was used to deduce structural features important for solid-state limited solubility of marketed drugs. Molecules with extended ring structures and large conjugated systems were less soluble, indicating that structural features related to rigidity and aromaticity result in solubility restricted by stable crystal structures. These descriptors successfully predicted the applied test set and can be useful for avoiding synthesis of compounds behaving like "brick dust".

Place, publisher, year, edition, pages
2008. Vol. 51, no 10, p. 3035-3039
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Medical and Health Sciences
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URN: urn:nbn:se:uu:diva-86819DOI: 10.1021/jm701587dISI: 000255906300019PubMedID: 18396854OAI: oai:DiVA.org:uu-86819DiVA: diva2:127487
Available from: 2008-12-08 Created: 2008-12-08 Last updated: 2017-12-14Bibliographically approved

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Bergström, Christel A S

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