In vivo absorption, delivery, metabolism, and elimination (ADME) testing is considered expensive, time-consuming, and animal lives put at risk, while in silico ADME testing is safer, easier, and faster. The aim of this study is to predict the ADME profile of drug candidates prior to their synthesis. TUG-770 in silico ADME experiments will be predicted in this study to tell what to expect from the clinical trials, to find a link between in vivo and in silico findings, and to improve the structure of TUG-770 so that biological activity is not harmed (unaffected) while unwanted ADME effects are reduced. The 2D and 3D structures of TUG-770 were drawn using ChemDraw 3D-Ultra version 19.0.0.22 by minimizing the energy using MM2 and Molecular Orbital Package (MOPAC) with the minimum Root-Mean-Square (RMS) gradient set to 0.01. The bioavailability radar revealed that the colored areas were bioavailable, which have properties like lipophilicity, flexibility, saturation scale, and polarity, which are the most favorable physicochemical environments for oral bioavailability and solubility. The molecular formula of the molecule, according to its physicochemical properties, is C19H14FNO2 [307.32 (g/mol)]. This compound has 23 heavy atoms and 12 aromatic heavy atoms. In the sp3 hybridization, 0.16% of carbon atoms are active.
Key words: SwissADME; TUG-770; ChemDraw; in silico prediction.
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