Table 2.
Ligand properties | Conduritol A | Conduritol B tetraacetate | Conduritol C cis-epoxide | Conduritol D | Conduritol E tetranitro | GS4 | Gymnemic acid I | Gymnemic acid II | Gymnemoside A | Gymnemoside B |
---|---|---|---|---|---|---|---|---|---|---|
Docking energy (Kcal/mol) | −5.2 | −5.7 | −5.3 | −5.6 | −8.0 | −8.7 | −10.8 | −9.4 | −10.9 | −10.4 |
Molecular weight (g/mol) | 146.1412 | 314.28792 | 162.1406 | 146.1412 | 326.1314 | 714.78 | 806.98 | 682.838 | 806.9757 | 806.9757 |
Number of H donor | 4 | 2 | 4 | 4 | 2 | 14 | 7 | 9 | 7 | 7 |
Number of H acceptor | 4 | 8 | 5 | 2 | 12 | 21 | 14 | 12 | 14 | 14 |
Log S | −1.958 | −0.295 | −0.237 | −0.326 | −4.065 | −1.133 | −1.133 | −1.133 | −5.38 | −5.38 |
cLog P | −1.63 | 0.31 | −0.205 | −1.631 | −2.829 | −5.169 | −5.169 | −5.169 | −2.976 | −2.976 |
TPSA | 80.92 | 105.2 | 93.45 | 80.92 | 220.2 | 401 | 401 | 401 | 229.7 | 229.7 |
Drug likeness | −0.05 | −0.02 | −0.218 | −0.495 | −2.168 | −7.992 | −7.992 | −7.992 | −6.524 | −6.619 |
Oral bioavailability | 30%–70% | 30%–70% | 30%–70% | 30%–70% | More than 70% | More than 70% | 30%–70% | More than 70% | More than 70% | More than 70% |