Table 3.

Predicted medicinal chemistry and drug-likeness properties of studied antiretroviral drugs and harpagide 5-O-β-D-glucopyranoside.

Properties	Dolutegravir	Lamivudine	Tenofovir-disoproxil fumarate	Lenacapavir	Harpagide 5-O-β-D-glucopyranoside	Inference / Reference Range
	Predicted Scores/Comment
QED	0.782	0.621	0.224	0.112	0.155	> 0.67 (Attractive) 0.49–0.67 (unattractive) < 0.34 (too complex)
SAscore	3.622	4.401	4.198	5.609	5.454	≥6 difficult, <6, easy
Fsp3	0.35	0.5	0.632	0.385	0.905	≥0.42 suitable
MCE−18	84.259	38.5	36	185.741	86.8	≥45 suitable
NPscore	−0.925	1.245	−0.195	−0.773	2.103	−5–5
Lipinkis Rule	Accepted	Accepted	Rejected	Rejected	Rejected	MW ≤500; logP ≤5; Hacc ≤10; Hdon ≤5
Pfizer Rule	Accepted	Accepted	Accepted	Accepted	Accepted	logP > 3; TPSA < 75
GSK Rule	Rejected	Accepted	Rejected	Rejected	Rejected	MW ≥400; logP ≥4
Golden triangle	Accepted	Accepted	Rejected	Rejected	Rejected	200 ≤MW ≤50; −2 ≤logD ≤5
PAINS	0 alerts	0 alerts	0 alerts	0 alerts	0 alerts	Pan Assay Interference Compounds
ALARM NMR rule	0 alerts	2 alerts (A&B)	0 alerts	2 alerts (D&E)	0 alerts	Thiol reactive compounds.
BMS Rule	0 alerts	0 alerts	1 alerts (C)	0 alerts	1 alerts (F)	Undesirable and reactive compounds
Chelator Rule	0 alerts	0 alerts	0 alerts	0 alerts	0 alerts	Chelating compounds

QED = Quantitative Estimate of Druglikeness, Fsp³ = number of sp3 hybridized carbons / total carbon count, PAINS = Pan Assay Interference Compounds SAscore = Synthetic accessibility score, MCE = medicinal chemistry evolution, NPscore = Natural product-likeness score.