Wang, Junmei’s team published research in Journal of Chemical Information and Modeling in 47 | CAS: 92-36-4

Journal of Chemical Information and Modeling published new progress about 92-36-4. 92-36-4 belongs to thiazole, auxiliary class Organic Pigment, name is 2-(4-Aminophenyl)-6-methylbenzothiazole, and the molecular formula is C26H26N4O7, COA of Formula: C14H12N2S.

Wang, Junmei published the artcileDevelopment of Reliable Aqueous Solubility Models and Their Application in Druglike Analysis, COA of Formula: C14H12N2S, the publication is Journal of Chemical Information and Modeling (2007), 47(4), 1395-1404, database is CAplus and MEDLINE.

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).

Journal of Chemical Information and Modeling published new progress about 92-36-4. 92-36-4 belongs to thiazole, auxiliary class Organic Pigment, name is 2-(4-Aminophenyl)-6-methylbenzothiazole, and the molecular formula is C26H26N4O7, COA of Formula: C14H12N2S.

Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica