Table 3.

Drug likeliness properties of the Apigenin analogues by swissAdme, osiris and Molinspiration

Drug likeness properties	Boceprevir	Apigenin	Apigenin 7-glucoside-4’-p-coumarate	Apigenin 7-glucoside-4’-trans-caffeate	Apigenin 7-O-beta-D-glucoside (Cosmosiin)
Bioavaibility and drug-scorea
Molecular weight g/mol	519.68	270.24	578.52	594.52	432.38
cLogP	1.38	2.34	2.11	1.76	0.35
Solubility	−4.02	−2.86	−4.58	−4.29	−2.74
TPSA	150.7	86.99	192.4	212.6	166.1
Druglikness	−8.76	1.21	−3.55	−2.7	−2.29
Drug-score	0.11	0.47	0.12	0.13	0.44
Druglikness b
GPCR ligand	0.50	−0.07	−0.04	−0.09	0.1
Ion channel modulator	0.04	−0.09	−0.49	−0.55	−0.01
Kinase inhibitor	−0.03	0.18	−0.12	−0.21	0.14
Nuclear receptor ligand	0.07	0.34	0.07	−0.02	0.31
Protease inhibitor	1.41	−0.25	−0.04	−0.06	0.02
Enzyme inhibitor	0.31	0.26	0.14	0.07	0.43
Pharmacokinetics c
GI absorption	Low	High	Low	Low	Low
BBB permeant	No	No	No	No	No
P-gp substrate	Yes	No	No	No	Yes
CYP1A2 inhibitor	No	Yes	No	No	No
CYP2C19 inhibitor	No	No	No	No	No
CYP2C9 inhibitor	No	No	Yes	Yes	No
CYP2D6 inhibitor	No	Yes	No	No	No
CYP3A4 inhibitor	Yes	Yes	No	No	No

GI: Gastrointestinal absorption; BBB: blood brain barrier; P-gp: Permeability Glycoprotein; CYP: Cytochrome P450; a = Osiris; b = Molinspiration; c = SwissAdme.