Prediction of permeability across intestinal cell monolayers for 219 disparate chemicals using in vitro experimental coefficients in a pH gradient system and in silico analyses by trivariate linear regressions and machine learning was written by Kamiya, Yusuke;Omura, Asuka;Hayasaka, Riku;Saito, Rie;Sano, Izumi;Handa, Kentaro;Ohori, Junya;Kitajima, Masato;Shono, Fumiaki;Funatsu, Kimito;Yamazaki, Hiroshi. And the article was included in Biochemical Pharmacology (Amsterdam, Netherlands) in 2021.Related Products of 53902-12-8 This article mentions the following:
For medicines, the apparent membrane permeability coefficients (Papp) across human colorectal carcinoma cell line (Caco-2) monolayers under a pH gradient generally correlate with the fraction absorbed after oral intake. Furthermore, the in vitro Papp values of 29 industrial chems. were found to have an inverse association with their reported no-observed effect levels for hepatotoxicity in rats. In the current study, we expanded our influx permeability predictions for the 90 previously investigated chems. to both influx and efflux permeability predictions for 207 diverse primary compounds, along with those for 23 secondary compounds Trivariate linear regression anal. found that the observed influx and efflux logPapp values determined by in vitro experiments significantly correlated with mol. weights and the octanol-water distribution coefficients at apical and basal pH levels (pH 6.0 and 7.4, resp.) (apical to basal, r = 0.76, n = 198; and basal to apical, r = 0.77, n = 202); the distribution coefficients were estimated in silico. Further, prediction accuracy was enhanced by applying a light gradient boosting machine learning system (LightGBM) to estimate influx and efflux logPapp values that incorporated 17 and 19 in silico chem. descriptors (r = 0.83-0.84, p < 0.001). The determination in vitro and/or prediction in silico of permeability coefficients across intestinal cell monolayers of a diverse range of industrial chems./food components/medicines could contribute to the safety evaluations of oral intakes of general chems. in humans. Such new alternative methods could also reduce the need for animal testing during toxicity assessment. In the experiment, the researchers used many compounds, for example, 2-(3-(3,4-Dimethoxyphenyl)acrylamido)benzoic acid (cas: 53902-12-8Related Products of 53902-12-8).
2-(3-(3,4-Dimethoxyphenyl)acrylamido)benzoic acid (cas: 53902-12-8) belongs to amides. Compared to amines, amides are very weak bases and do not have clearly defined acid–base properties in water. On the other hand, amides are much stronger bases than esters, aldehydes, and ketones. Ionic, or saltlike, amides are strongly alkaline compounds ordinarily made by treating ammonia, an amine, or a covalent amide with a reactive metal such as sodium.Related Products of 53902-12-8
Referemce:
Amide – Wikipedia,
Amide – an overview | ScienceDirect Topics