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