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Molecular characteristics for solid-state limited solubility.

Journal of medicinal chemistry (2008-04-10)
Carola M Wassvik, Anders G Holmén, Rieke Draheim, Per Artursson, Christel A S Bergström
ABSTRACT

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".

MATERIALS
Product Number
Brand
Product Description

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