About 44 physico-chemical properties belonging to five major categories such as Lipophilicity, Water Solubility, Pharmacokinetics, Druglikeness, Medicinal Chemistry were analysed for 402 compounds. In this section we randomly discuss five properties of these compounds which includes Molecular Weight, Rotatable bonds, H bond acceptors, Heavy atoms and Log P values.
These properties were calculated using various tools
Molecular Weight (MW):
In the analysis of MW, about 90% (approx.) of the compounds had less than 500 Daltons. Maximum of 61 and 58 compounds were found in the MW range of 151-200 and 301-350 respectively. Maximum and minimum MW was observed with Tannin (1701.2 Da) and Formic Acid (46.03 Da), respectively.
Maximum number of compounds (97% approx.) had less than 50 numbers of heavy atoms. Greater than 76 heavy atoms was found in two compounds such as Punicalagin (78 heavy atoms) and Tannin (122).
About 80% of the compounds had less than 5 rotatable bonds in the present analysis. Below is the graph which shows the number of compounds vs rotatable bonds (at 5 interval). Only 15 compounds tend to have greater than 15 rotatable bonds. Tannin and Pentatriacontane had 31 and 32 rotatable bonds respectively.
Hydrogen bond acceptors:
As per Lipinski's rule, druggable compounds should have 10 hydrogen bond acceptors. In this study, 93% (approx.) compounds obey Lipinski's rule of five and possess 10 hydrogen bond acceptors. Furthermore, as observed with previous properties tannin showed the presence of 46 hydrogen bond acceptors.