Molecular characteristics for solid-state limited solubility.
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".
Wassvik
Carola M
CM
Pharmaceutical Screening and Informatics, Department of Pharmacy, Uppsala University, Uppsala Biomedical Centere, Uppsala, Sweden.
Holmén
Anders G
AG
Draheim
Rieke
R
Artursson
Per
P
Bergström
Christel A S
CA
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D015394:Molecular Structure; D015999:Multivariate Analysis; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D012044:Regression Analysis; D012995:Solubility
D004364:Pharmaceutical Preparations