Martel, Sophie; Gillerat, Fabrice; Carosati, Emanuele; Maiarelli, Daniele; Tetko, Igor V.; Mannhold, Raimund; Carrupt, Pierre-Alain published the artcile< Large, chemically diverse dataset of log P measurements for benchmarking studies>, SDS of cas: 72054-60-5, the main research area is dataset benchmark.
Lipophilicity is a crucial parameter in drug development since it impacts both ADME properties and target affinity of drug candidates. In early drug discovery stage, accurate tools for log P prediction are highly desired. Many calculation methods were developed to aid pharmaceutical scientists in drug research; however almost all suffer from insufficient accuracy and variation of performance in several regions of the chem. space associated with new chem. entities. The low predictive power of existing software packages can be explained by limited availability and/or variable quality of exptl. log P values associated with training set used, which stem from various protocols and poorly cover chem. space. In this study, a dataset of 1000 diverse test compounds out of 4.5 million was generated; log P values of 759 purchasable compounds (46% non-ionizable, 30% basic, 17% acidic, 0.5% zwitterionic and 6.5% ampholytes) from this selected set were exptl. determined by UHPLC followed by UV detection or MS detection when necessary. Finally, a data collection of 707 validated log P values ranging from 0.30 to 7.50 is now available for benchmarking of existing and development of new approaches to predict octanol/water partition coefficients of chem. compounds
European Journal of Pharmaceutical Sciences published new progress about Computer program. 72054-60-5 belongs to class thiazole, and the molecular formula is C7H10N2O2S, SDS of cas: 72054-60-5.
Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica