On August 31, 2007, Wang, Junmei; Krudy, George; Hou, Tingjun; Zhang, Wei; Holland, George; Xu, Xiaojie published an article.Quality Control of 2-(4-Aminophenyl)-6-methylbenzothiazole The title of the article was Development of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis. And the article contained the following:
In this work, two reliable aqueous solubility models, ASMS (aqueous solubility based on mol. surface) and ASMS-LOGP (aqueous solubility based on mol. surface using calculated log P (ClogP) as a descriptor), were constructed by using atom type classified solvent accessible surface areas and several mol. descriptors for a diverse data set of 1708 mols. For ASMS (without using ClogP as a descriptor), the leave-one-out q2 and root-mean-square error (RMSE) were 0.872 and 0.748 log unit, resp. ASMS-LOGP was slightly better than ASMS (q2 = 0.886, RMSE = 0.705). Both models were extensively validated by three cross-validation tests and encouraging predictability was achieved. High throughput aqueous solubility prediction was conducted for a number of data sets extracted from several widely used databases. The authors found that real drugs are about 20-fold more soluble than the so-called druglike mols. in the ZINC database, which have no violation of Lipinski’s “Rule of 5” at all. Specifically, oral drugs are about 16-fold more soluble, while injection drugs are 50-60-fold more soluble If the criterion of a mol. to be soluble is set to -5 log unit, about 85% of real drugs are predicted as soluble; in contrast only 50% of druglike mols. in ZINC are soluble The authors concluded that the two models could be served as a rule in druglike anal. and an efficient filter in prioritizing compound libraries prior to high throughput screenings (HTS). The experimental process involved the reaction of 2-(4-Aminophenyl)-6-methylbenzothiazole(cas: 92-36-4).Quality Control of 2-(4-Aminophenyl)-6-methylbenzothiazole
The Article related to aqueous solubility model druglike analysis, Pharmacology: Methods and other aspects.Quality Control of 2-(4-Aminophenyl)-6-methylbenzothiazole
Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica