Variety of hydrogen bond acceptors; c NBR: The Lipinski and Veber’s guidelines are used to evaluate drug-like properties, which permit number of rotatable bonds; d TPSA: total polar surface area.for determining no matter if a chemical compound has PPAR Molecular Weight physicochemical properties that would make it appropriate as an orally active drug in humans. The criteria of Lipinski’s rules are: The tested compound C-11complies with Lipinski’s and Veber’s guidelines. C-11 possesses molecular weight (MW) 500 Da, lipophilicity values (log p) five, variety of hydrogen a molecular weight below 500 Da, less than 5 hydrogen bond donors, less than ten hydrobond donors (NHD) five, and variety of hydrogen bond acceptors (NHA) ten, and gen bond acceptors, log p values 5, number of rotating bonds (NBR) much less than 10, and Veber’s rules incorporate: rotatable bonds (NBR) 10 and polar surface area (PSA) 140 polar surface region (PSA) values decrease than 140 . [27,28] (Table four). The SwissADME site also gives radar charts that look at six physicochemical properties: lipophilicity, size, polarity, solubility, flexibility, and saturation from the molTable four. Drug-likeness parameters estimated based on Lipinski and Veber guidelines. ecule showing the partnership between chemical structures represented by given physicochemical descriptors and oral Lipinski Rule The physicochemical properties for C-11 bioavailability. Veber RuleCompound C-aMW 500 383.LogP 5 1.NHD a 5NHA b 10NBR c 10cTPS d 140 60.NBR: quantity ofNHD: number of hydrogen bond donors; b NHA: variety of hydrogen bond acceptors; rotatable bonds; d TPSA: total polar surface region.The tested compound C-11complies with Lipinski’s and Veber’s guidelines. C-11 possesses a molecular weight under 500 Da, much less than five hydrogen bond donors, less than 10 hydrogenMolecules 2021, 26, 3144 7 ofbond acceptors, log p values five, quantity of rotating bonds (NBR) significantly less than 10, and polar surface area (PSA) values the than 140 . are displayed as pink dots, when lowerpink location represents an acceptable selection of phy The SwissADME internet site also delivers radar charts that consider six physicochemical chemical parameters according size,Lipinski’s andflexibility, and saturation with the molecule to polarity, solubility, Veber’s rules (Figure 5). It could be properties: lipophilicity, cluded that C-11 meets the drug-likeness requirements resulting physicochemshowing the partnership between chemical structures represented by given from Lipinski’s Veber’s rules. ical descriptors and oral bioavailability. The physicochemical properties for C-11 are displayed as pink dots, when the pink area represents an acceptable range of physicochemical parameters in accordance with Lipinski’s and Veber’s rules (Figure 5). It can be concluded that C-11 meets the drug-likeness needs resulting from Lipinski’s and Veber’s rules.Figure five. The bioavailability radar of compounds C-11 (LIPO–lipophilicity, POLAR–polarity, INSOLU–solubility, FLEX–flexibility, INSATU–saturation with the molecule).Figure 5. The RSV Biological Activity bioavailabilityOr Intestinal Estimated permeation technique (so referred to as `BOILED-Egg’) is actually a The Brain radar of compounds C-11 (LIPO–lipophilicity, POLAR–polarit INSOLU–solubility, FLEX–flexibility, INSATU–saturation from the molecule). molecules. predictive model that operates by computing the lipophilicity and polarity of smallTherefore, the SwissADME web page gives `BOILED-Egg’ (Figure 6) showing the prediction of gastrointestinal absorption and brain penetration. In this predictive model, C-11 The.
