title: Prediction of solubility of drugs by conductor-like screening model for real solvents.
abstract: The solubility of drugs in solvents is fundamentally important for drug development and manufacturing. As the experimental measurements of the solubility are extremely laborious tasks, reliable prediction methods are highly required. We have employed the conductor-like screening model for real solvents (COSMO-RS) in predicting the solubility of drugs and drug-like compounds in various solvent systems. We also evaluated the salt effect on the solubility of caffeine using this method. The present results demonstrated that COSMO-RS has reasonably reproduced the experimental data and have proved that this method is generally available in predicting the solubility of drugs.
authors.affiliation: Computational Science Department, Science & Technology Systems Division, Ryoka Systems Inc, Chiba, Japan.
authors.forename: Hirotaka
authors.initials: H
authors.lastname: Ikeda
authors.forename: Kouji
authors.initials: K
authors.lastname: Chiba
authors.forename: Atsushi
authors.initials: A
authors.lastname: Kanou
authors.forename: Noriaki
authors.initials: N
authors.lastname: Hirayama
mesh_terms: D002110:Caffeine / Q000737:chemistry; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D004563:Electrochemistry; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011237:Predictive Value of Tests; D012492:Salts; D012995:Solubility; D012997:Solvents
chemical_list: D004364:Pharmaceutical Preparations; D012492:Salts; D012997:Solvents; D002110:Caffeine