Phytochemical, Cytotoxicity, and Antimycobacterial Activity Evaluation of Extracts and Compounds from the Stem Bark of Albizia coriaria Welw ex. Oliver

Table 6

Descriptors of absorption, distribution, metabolism, elimination, and toxicity (ADMET) of top docked compounds.

Properties	Compound
	43	27	24	22	3	25	37	Acceptable values
Absorption
Water solubility (log S)	−5.25	−7.22	−7.08	−6.47	−7.10	−7.80	−4.91	−2 to −4
GI absorption	High	Low	Low	Low	low	Low	High	High
CaCO2 permeability (log P app in 10^−6) (cm/s)	−4.920	−4.722	−5.047	−4.964	−4.863	−5.103	−4.673	>−5.15
P-gp substrate	No	No	No	No	No	No	No	No
P-gp I inhibitor	Yes	No	No	No	Yes	No	Yes	No
Log Kp (skin permeation) (cm/s)	−6.49	−2.32	−1.22	−1.69	−5.15	−0.63	−4.13	<−5.0
F20%	Low	High	High	High	Low	High	High	High
F30%	High	High	High	High	High	High	High	High
Distribution
PPB (%)	91.59	98.12	96.99	97.16	99.45	97.06	97.88	<90
BBB permeability	No	No	No	No	No	No	Yes	No
VD (L/kg)	0.430	1.265	1.577	3.112	2.906	3.814	1.367	0.04–20
Fraction unbound in plasma (%)	0.856	2.066	1.763	1.311	0.912	1.095	1.608	>5
Metabolism
CYP1A2 inhibitor	No	Yes	Yes	Yes	Yes	Yes	Yes	No
CYP2C19 inhibitor	No	No	No	No	Yes	No	No	No
CYP2C9 inhibitor	Yes	Yes	No	No	Yes	No	Yes	No
CYP2D6 inhibitor	No	No	No	No	Yes	No	Yes	No
CYP3A4 inhibitor	Yes	Yes	No	No	Yes	No	No	No
CYP1A2 substrate	Yes	No	No	No	Yes	No	No	No
CYP2C19 substrate	No	No	No	No	No	No	No	No
CYP2C9 substrate	Yes	Yes	Yes	Yes	Yes	Yes	Yes	No
CYP2D6 substrate	No	No	No	No	Yes	No	No	No
CYP3A4 substrate	No	No	No	No	No	No	No	No
Elimination
Total clearance (mL/min/kg)	3.78	4.35	4.63	4.65	3.41	15.96	10.38	>5
Probability that half-life is less than 3 hours	0.018	0.056	0.098	0.143	0.116	0.014	0.123	<0.3
Toxicity
Carcinogenicity (AMES toxicity)	Yes	No	No	No	No	No	No	No
Cardiovascular toxicity (hERG blockers)	No	No	No	No	No	No	No	No
Hepatotoxicity	Low	No	No	No	No	No	No	No
Skin sensitization	No	Yes	Yes	Yes	Yes	Yes	Yes	No
Physicochemical properties (Lipinski Rule #Violations)
Number of hydrogen bond donors (N-H, O-H): 0 to 7	Yes; 0 violation	Yes; 1 violation: log P > 3	Yes; 1 violation: log P > 3	Yes; 1 violation: log P > 3	Yes; 0 violation	Yes; 1 violation: log P > 3	Yes; 1 violation: log P > 3	Yes ≤ 2 violation
Number of hydrogen bond acceptors (N, O): 0 to 12
Molecular weight: 100–600 Da
The logarithm of the n-octanol/water distribution coefficient (log P): 0 to 3

VD: volume of distribution, PPB: plasma protein binding, CL: renal clearance, F_20%: human oral bioavailability 20%, F_30%: human oral bioavailability 30%, and numbers correspond to the top docked compounds from Table 5. Acceptable values are according to software https://admetmesh.scbdd.com.