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Molecular characteristics for solid-state limited solubility
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DOI：10.1021/jm701587d.png)
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摘要
En 中文
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.
Keyword:
AQUEOUS SOLUBILITY
MELTING-POINT
PREDICTION
DRUGS
CLASSIFICATION
PERMEABILITY
MODELS
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期刊
IF:
6.8
论文数:
2.7W
被引数:
9.4W
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引用论文
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings在药物发现和开发环境中估算溶解度和渗透性的实验和计算方法
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