Molecular characteristics for solid-state limited solubility

被引：92

作者：

Wassvik, Carola M. ^{[1
]}

Holmen, Anders G. ^{[2
]}

Draheim, Rieke ^{[1
]}

Artursson, Per ^{[1
]}

Bergstrom, Christel A. S. ^{[1
]}

机构：

[1] Uppsala Univ, Dept Pharm, Uppsala Biomed Ctr, SE-75123 Uppsala, Sweden

[2] AstraZeneca R&D, SE-43183 Molndal, Sweden

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2008年 / 51卷 / 10期

关键词：

D O I：

10.1021/jm701587d

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

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".

引用

页码：3035 / 3039

页数：5

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