Table 6 Pharmacokinetic properties of the identified metabolites from Z. nummularia in ethyl acetate extract using the SwissADME webserver.
Properties | Parameters | Guaifenesin | Quercetin | 2-Methoxy-4-vinylphenol | 3-P-coumaroylquinic acid | Chlorogenic acid |
|---|---|---|---|---|---|---|
Physicochemical properties | MW (G/Mol) | 198.22 | 302.24 | 150.17 | 338.31 | 354.31 |
HBA | 4 | 7 | 2 | 8 | 9 | |
HBD | 2 | 5 | 1 | 5 | 6 | |
Lipophilicity Log Po/W | iLOGP | 1.60 | 1.63 | 2.14 | 0.88 | 0.96 |
XLOGP3 | 1.39 | 1.54 | 2.81 | − 0.07 | − 0.42 | |
MLOGP | 0.37 | − 0.56 | 1.71 | − 0.54 | − 1.05 | |
Absorption | Water Solubility | − 1.98 | − 3.24 | − 2.38 | − 0.18 | 0.40 |
(Soluble) | (Soluble) | (Soluble) | (Soluble) | (Soluble) | ||
GI | High | High | High | Low | Low | |
Log Kp (Skin Permeation) Cm/S | − 6.52 | − 7.05 | − 5.22 | − 8.41 | − 8.76 | |
Distribution | BBB Permeant | No | No | Yes | No | No |
Metabolism | CYP1A2 Inhibitor | No | Yes | Yes | No | No |
CYP2C19 Inhibitor | No | No | No | No | No | |
CYP2C9 Inhibitor | No | No | No | No | No | |
CYP2D6 Inhibitor | No | Yes | No | No | No | |
CYP3A4 Inhibitor | No | Yes | No | No | No | |
Druglikeness | Lipinski | Yes; 0 Violation | Yes; 0 Violation | Yes; 0 Violation | Yes; 0 Violation | Yes; 1 Violation: NHorOH > 5 |
