Patel, Rikin D.; Prasanth Kumar, Sivakumar; Pandya, Himanshu A.; Solanki, Hitesh A. published the artcile< MDCKpred: a web-tool to calculate MDCK permeability coefficient of small molecule using membrane-interaction chemical features>, Application of C14H8N2Na2O6, the main research area is MDCK cell permeability small mol membrane interaction MDCKpred tool; Caco-2; MDCK; QSAR; permeability; permeability coefficient; web-tool.
Structure-based models to understand the transport of small mols. through biol. membrane can be developed by enumerating intermol. interactions of the small mol. with a biol. membrane, usually a dimyristoylphosphatidylcholine (DMPC) monolayer. This ADME (absorption, distribution, metabolism, and excretion) property based on Madin-Darby Canine Kidney (MDCK) cell line demonstrates intestinal drug absorption of small mols. and correlated to human intestinal absorption which acts as a determining factor to forecast small-mol. prioritization in drug-discovery projects. We present here the development of MDCKpred web-tool which calculates MDCK permeability coefficient of small mol. based on the regression model, developed using membrane-interaction chem. features. The web-tool allows users to calculate the MDCK permeability coefficient (nm/s) instantly by providing simple descriptor inputs. The chem.-interaction features are derived from different parts of the DMPC mol. viz. head, middle, and tail regions and accounts overall intermol. contacts of the small mol. when passively diffused through the phospholipid-rich biol. membrane. The MDCKpred model is both internally (R2 = .76; = .68; Rtrain = .87; Rtest = .69) and externally (Rext = .55) validated. Furthermore, we used natural mols. as application examples to demonstrate its utility in lead exploration and optimization projects. The MDCKpred web-tool can be accessed freely at http://www.mdckpred.in. This web-tool is designed to offer an intuitive way of prioritizing small mols. based on calculated MDCK permeabilities.
Toxicology Mechanisms and Methods published new progress about Absorption. 6054-98-4 belongs to class alcohols-buliding-blocks, and the molecular formula is C14H8N2Na2O6, Application of C14H8N2Na2O6.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts