Multienzymatic biotransformation of flavokawain B by entomopathogenic filamentous fungi: structural modifications and pharmacological predictions

Table 2 Data collected by the web tool SwissADME about pharmacokinetics and pharmacodynamics

Activity	Compound
Activity	FB1	FB2	FB3	FB4	FB5	FB6	FB7	FB8
Lipophilicity (Consensus Log P_o/w)	3.06	2.6	1.34	0.84	0.83	2.68	1.44	0.93
GI absorption	High	High	High	Low	Low	High	Low	Low
BBB permeant	Yes	Yes	No	No	No	Yes	No	No
Pgp substrate	No	No	Yes	Yes	Yes	No	Yes	Yes
CYP1A2 inhibitor	Yes	Yes	No	No	No	Yes	No	No
CYP2C19 inhibitor	Yes	No	No	No	No	No	No	No
CYP2C9 inhibitor	Yes	Yes	No	No	No	Yes	No	No
CYP2D6 inhibitor	No	No	No	No	No	No	No	No
CYP3A4 inhibitor	Yes	Yes	No	No	No	Yes	No	No
log Kp (cm/s)	− 5.31	− 5.46	− 7.83	− 8.18	− 8.18	− 5.67	− 8.03	− 8.38
TPSA [Å²]	55.76	66.76	134.91	155.14	155.14	75.99	144.14	164.37
Bioavailability Score	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55
Caco₂	3.3024	1.5977	1.2027	0.9497	1.254	1.3496	0.5654	1.1716
HIA	95.582	92.833	83.525	68.065	68.065	93.199	81.663	63.994

PSA—(topological polar surface area), the surface sum over all polar atoms of the molecule (oxygen, nitrogen, sulfur and phosphorus), including their attached hydrogen atoms. Caco2—in vitro Caco-2 cell permeability (× 10^–6 cm/sec); HIA human intestinal absorption (HIA, %)

ISSN: 1475-2859