Chemical Constituents from Uapaca guineensis (Phyllanthaceae), and the Computational Validation of Their Antileishmanial and Anti-inflammatory Potencies

Table 4

Predicted ADMET property parameters for the isolated compounds and the selected standards.

Absorption and distribution	1	2	3	4	5	6	7	8	9	SD1	SD2
BBB (±)	−	−	−	−	−	−	−	−	−	−	+
GIA (±)	+	+	+	+	+	+	+	+	-	+	−
Log S	−6.13	−5.74	−6.32	−6.79	−4.55	−3.12	−4.21	−6.88	−4.62	0.051	−1.65
CYP450 2C19 inhibitor	NO	NO	NO	NO	NO	NO	NO	NO	NO	YES	NO
CYP450 1A2 inhibitor	NO	NO	NO	NO	YES	YES	NO	NO	NO	NO	NO
CYP450 3A4 inhibitor	YES	NO	NO	NO	YES	NO	NO	YES	NO	YES	NO
CYP450 2C9 inhibitor	NO	NO	NO	YES	NO	YES	NO	NO	NO	NO	NO
CYP450 2D6 inhibitor	NO	NO	NO	NO	YES	NO	NO	NO	NO	NO	NO
Toxicity
AMES mutagenesis	NO	NO	NO	NO	NO	NO	NO	NO	NO	NO	NO
Acute oral toxicity rating	III	III	III	III	III	III	III	III	III	II	II
hERG toxicity	NO	NO	NO	NO	NO	NO	NO	YES	YES	YES	NO
Carcinogenicity	NO	NO	NO	NO	NO	NO	NO	NO	NO	NO	NO
Lipinski violation?	NO	NO	NO	NO	NO	YES	NO	YES	NO	YES	YES

SD1, miltefosine, SD2, aspirin.