Table 6.
SwissADME properties of top metabolites.
| Parameter | Metabolites |
||||
|---|---|---|---|---|---|
| Caledonixanthone E | Viniferin | Glaucine | Jatrorrhizine | ||
| Physicochemical parameters | Formula | C19H16O6 | C28H22O6 | C21H25NO4 | C20H20NO4 |
| Molecular weight gm/mole | 340.33 | 454.47 | 355.43 | 338.38 | |
| Num. Heavy atoms | 25 | 34 | 26 | 25 | |
| Num. H-bond acceptors | 6 | 6 | 5 | 4 | |
| Num. H-bond donors | 2 | 5 | 0 | 1 | |
| Molar Refractivity | 94.65 | 130.24 | 104.94 | 97.33 | |
| Lipophilicity | LogPo/w(iLOGP) | 2.96 | 2.41 | 3.72 | −0.15 |
| LogPo/w(XLOGP3) | 3.7 | 5.4 | 3.37 | 3.42 | |
| LogPo/w(WLOGP) | 3.44 | 5.11 | 2.77 | 3.08 | |
| Consensus LogPo/w | 2.93 | 4.05 | 3.22 | 2.31 | |
| Pharmacokinetics | GI absorption | High | High | High | High |
| BBB permeant | No | No | Yes | Yes | |
| CYP1A2 inhibitor | Yes | No | No | Yes | |
| CYP2C19 inhibitor | No | No | No | No | |
| CYP2C9 inhibitor | Yes | Yes | No | No | |
| CYP2D6 inhibitor | Yes | No | Yes | Yes | |
| CYP3A4 inhibitor | Yes | No | Yes | Yes | |
| LogKp(skin permeation) (cm/s) | −5.75 | −5.24 | −6.08 | −5.94 | |
| Water solubility | LogS(ESOL) | −4.63 | −6.32 | −4.24 | −4.37 |
| Solubility (mg/ml) | 7.99E-03 | 2.18E-04 | 2.03E-02 | 1.45E-02 | |
| Solubility (mol/l) | 2.35E-05 | 4.81E-07 | 5.70E-05 | 4.28E-05 | |
| Class | Moderately soluble | Poorly soluble | Moderately soluble | Moderately soluble | |
| Medicinal chemistry | PAINS | 0 alert | 0 alert | 0 alert | 0 alert |
| Brenk | 1 alert: polycyclic_aromatic_hydrocarbon_2 | 1 alert: stilbene | 0 alert | 1 alert: quaternary_nitrogen_1 | |
| Leadlikeness | No; 1 violation: XLOGP3>3.5 | No; 2 violations: MW.350, XLOGP3.3.5 | No; 1 violation: MW>350 | yes | |
| Synthetic accessibility | 3.85 | 4.45 | 3.8 | 3.06 | |