Aqueous and cosolvent solubility data for drug-like organic compounds.
Recently 2 QSPR-based in silico models were developed in our laboratories to predict the aqueous and non-aqueous solubility of drug-like organic compounds. For the intrinsic aqueous solubility model, a set of 321 structurally diverse drugs was collected from literature for the analysis. For the PEG 400 cosolvent model, experimental data for 122 drugs were obtained by a uniform experimental procedure at 4 volume fractions of PEG 400 in water, 0%, 25%, 50%, and 75%. The drugs used in both models represent a wide range of compounds, with log P values from -5 to 7.5, and molecular weights from 100 to >600 g/mol. Because of the standardized procedure used to collect the cosolvent data and the careful assessment of quality used in obtaining literature data, both data sets have potential value for the scientific community for use in building various models that require experimental solubility data.
Rytting
Erik
E
Discovery Pharmaceutics, Preclinical Candidate Optimization, Bristol-Myers Squibb Pharmaceutical Research Institute, Wallingford, CT 06492, USA.
Lentz
Kimberley A
KA
Chen
Xue-Qing
XQ
Qian
Feng
F
Vakatesh
Srini
S
D002851:Chromatography, High Pressure Liquid; D004353:Drug Evaluation, Preclinical; D009930:Organic Chemicals / Q000493:pharmacokinetics*; D011092:Polyethylene Glycols / Q000493:pharmacokinetics; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D012997:Solvents / Q000493:pharmacokinetics
D009930:Organic Chemicals; D012997:Solvents; D011092:Polyethylene Glycols