Table 4.
Summary of drug-likeness and in silico pharmacokinetic properties of the two selected α-glucosidase inhibitors calculated by SwissADME server and Data-Warrior software.
| Chemical Parameters | Dihydrocatalpol | Leucosceptoside A |
|---|---|---|
| Physicochemical Properties | ||
| Molecular weight (MW) (g/mol) | 364.35 | 638.61 |
| Rotatable bonds | 4 | 12 |
| Hydrogen bond acceptors (HBA) | 10 | 15 |
| Hydrogen bond donors (HBD) | 6 | 8 |
| Molar Refractivity (MR) | 77.11 | 152.89 |
| Total polar surface area (TPSA) (Å) | 161.60 | 234.29 |
| Bioavailability Score | 0.55 | 0.17 |
| Lipophilicity | ||
| Log Po/w (iLOGP) | 1.38 | 2.78 |
| LogPo/w (XLOGP3) | −3.34 | −0.18 |
| LogPo/w (WLOGP) | −3.71 | −0.82 |
| Lpg Po/w (MLOGP) | −2.81 | −2.18 |
| LogPo/w (SILICOS-IT) | −2.50 | −0.58 |
| Consensus Log Po/w | −2.20 | −0.20 |
| Water Solubility | ||
| Class | Highly soluble | Soluble |
| Pharmacokinetics | ||
| GI absorption | Low | Low |
| BBB permeant | No | No |
| P-gp substrate | Yes | Yes |
| CYP1A2 inhibitor | No | No |
| CYP2C19 Inhibitor | No | No |
| CYP2C9 inhibitor | No | No |
| CYP2D6 inhibitor | No | No |
| CYP3A4 inhibitor | No | No |
| Log Kp (skin permeation) (cm/s) | −10.89 | −10.32 |
| Toxicity estimation | ||
| Mutagenicity | Toxic effects | No toxic effects |
| Tumorigenicity | No toxic effects | No toxic effects |
| Reproductive effects | No toxic effects | No toxic effects |
| Irritant effects | No toxic effects | No toxic effects |
| Medicinal chemistry-related properties | ||
| PAINS | No alert | I alert Catechol_A |
| Brenk | 1 alert Three_membered_ heterocycle |
2 alert Catechol, Micheal_acceptor_1 |
| Synthetic accessibility | 5.39 | 6.47 |