Table 6.
Drug likeliness properties and orally availability of α,β,γ - mangostin.
| Compound name | Pubchem CID | Drug-likeliness properties |
Orally availability |
|||||
|---|---|---|---|---|---|---|---|---|
| MW | HB donor | HB acceptor | QPlogPo/w | QPlogS | QP PCaco | Primary Metabolite | ||
| α-mangostin | 5281650 | 410.466 | 4 | 6.25 | 2.60 | −6.074 | 1570.68 | 4 |
| β-mangostin | 5495925 | 424.493 | 4 | 6.50 | 2.831 | −6.132 | 2578.04 | 3 |
| γ-mangostin | 5464078 | 396.439 | 4 | 4.75 | 2.776 | −6.181 | 823.15 | 6 |
Drug-likeliness properties and orally availability of these three xanthone derivatives were analyzed using QikProp from Maestro 11 (schrodinger). Here, M.W- Molecular weight, HB donor-number of hydrogen bonds that would be donated by the solute to water molecules HB acceptor-number of hydrogen bonds that would be accepted by the solute from water molecule, QPlogPo/w- Predicted octanol/water partition coefficient, QPlogS-Predicted aqueous solubility, QPPCaco Predicted apparent Caco-2 cell permeability in nm/sec. Compounds possessed at least three of the criteria {MW- <500, HB donor- ≤5, HB acceptor- ≤10, QPlogPo/w- (−)2.0–6.5} would be considered to have drug-like properties. In addition, orally availability of drug would be considered if compound follows rule of three (QPlogS > −5.7, QP PCaco > 22 nm/s, Primary Metabolites < 7).