Pharmacokinetic profiling of anticancer phytocompounds using computational approach was written by Sharma, Ashish;Sharma, Shilpa;Gupta, Mansi;Fatima, Shehnaz;Saini, Ravi;Agarwal, Subhash Mohan. And the article was included in Phytochemical Analysis in 2018.Computed Properties of C11H16O3 This article mentions the following:
Introduction : Natural products exhibit diverse scaffolds and are considered as suitable candidates for development of leads. However, poor pharmacokinetics often acts as a hindrance during the drug discovery process. Objective : With a view of exploring the absorption, distribution, metabolism, excretion and toxicity (ADMET) profile of plant-based anticancer compounds, open-access databases (NPACT, CancerHSP and TaxKB) were analyzed to identify mols. having properties favorable for drug ability. Methodol. : Our workflow involved identification of mols. capable of passing each of the ADMET barriers based on physicochem. properties of mols., and physiol. barriers and factors. Results : The results revealed that out of 5086 phytomols., 63% were orally absorbable and 52% distributable. Also, an appreciable proportion of these compounds (45%) could be metabolised and excreted. Furthermore, 28% were found to be non-toxic for cardio toxicity and central nervous system (CNS) activity. Addnl., comparison against known anticancer drugs (reference dataset) revealed that the three libraries exhibit similar trends, thus providing addnl. confidence to the predictions. Overall, 28% of the mol. dataset was found to have suitable pharmacokinetic properties. We have also discussed a few natural products which exhibit favorable ADMET as well as low nano-micromolar in vitro anticancer activity. Conclusion : We have created an interactive database (ADMETCan), which provides access to predicted ADMET of these anticancer phytomols. The ease of availability of this dataset is expected to minimise failure rate of these compounds and thus is expected to be beneficial to the scientific community involved in anticancer identification and development. In the experiment, the researchers used many compounds, for example, 3-(3,4-Dimethoxyphenyl)propan-1-ol (cas: 3929-47-3Computed Properties of C11H16O3).
3-(3,4-Dimethoxyphenyl)propan-1-ol (cas: 3929-47-3) 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. Electron-deficient reagents are also stabilized by ethers. For example, borane (BH3) is a useful reagent for making alcohols. Pure borane exists as its dimer, diborane (B2H6), a toxic gas that is inconvenient and hazardous to use. Borane forms stable complexes with ethers, however, and it is often supplied and used as its liquid complex with tetrahydrofuran (THF).Computed Properties of C11H16O3
Referemce:
Ether – Wikipedia,
Ether | (C2H5)2O – PubChem