A New Approach To Predict the Biological Activity of Molecules Based on Similarity of Their Interaction Fields and the logP and logD Values: Application to Auxins was written by Bertosa, Branimir;Kojic-Prodic, Biserka;Wade, Rebecca C.;Ramek, Michael;Piperaki, Stavroula;Tsantili-Kakoulidou, Anna;Tomic, Sanja. And the article was included in Journal of Chemical Information and Computer Sciences in 2003.HPLC of Formula: 1877-75-4 This article mentions the following:
The activity of a biol. compound is dependent both on specific binding to a target receptor and its ADME (Absorption, Distribution, Metabolism, Excretion) properties. A challenge to predict biol. activity is to consider both contributions simultaneously in deriving quant. models. We present a novel approach to derive QSAR models combining similarity anal. of mol. interaction fields (MIFs) with prediction of logP and/or logD. This new classification method is applied to a set of about 100 compounds related to the auxin plant hormone. The classification based on similarity of their interaction fields is more successful for the indole than the phenoxy compounds The classification of the phenoxy compounds is however improved by taking into account the influence of the logP and/or the logD values on biol. activity. With the new combined method, the majority (8 out of 10) of the previously misclassified derivatives of phenoxy acetic acid are classified in accord with their bioassays. The recently determined crystal structure of the auxin-binding protein 1 (ABP1) enabled validation of our approach. The results of docking a few auxin related compounds with different biol. activity to ABP1 correlate well with the classification based on similarity of MIFs only. Biol. activity is, however, better predicted by a combined similarity of MIFs + logP/logD approach. In the experiment, the researchers used many compounds, for example, 2-(4-Methoxyphenoxy)acetic acid (cas: 1877-75-4HPLC of Formula: 1877-75-4).
2-(4-Methoxyphenoxy)acetic acid (cas: 1877-75-4) belongs to ethers. Of all the functional groups, ethers are the least reactive ones. Ether bonds are quite stable towards bases, oxidizing agents and reducing agents. But on the other hand, ethers undergo cleavage by reaction with acids. Autoxidation is the spontaneous oxidation of a compound in air. In the presence of oxygen, ethers slowly autoxidize to form hydroperoxides and dialkyl peroxides. If concentrated or heated, these peroxides may explode. To prevent such explosions, ethers should be obtained in small quantities, kept in tightly sealed containers, and used promptly.HPLC of Formula: 1877-75-4
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem