Table 2.

In-silico ADMET screening of the selected compounds.

Compounds	aCNS	bQPlogKhsa	cSASA	dQPlogPo/w	eQPlogS	fQPlogBB	g%Human oral absorption	hRule of five
Daunorubicin	− 2	− 0.32	716.74	0.49	− 2.30	− 1.88	9.34	3
Onalespib	1	0.58	763.23	3.03	− 3.92	− 0.3	74.42	0
ABBV-744	− 2	0.95	798.91	4.83	− 7.15	− 1.42	100.0	0
αk-13b inhibitor	− 2	− 0.07	960.42	3.11	− 5.15	− 2.91	33.40	3

^aPredicted central nervous system activity from − 2 (inactive) to + 2 (active). ^bPrediction of binding to human serum albumin (acceptable range: − 1.5–1.5). ^cTotal Solvent Accessible Surface Area: SASA (acceptable range: 300–1000). ^dPredicted octanol/water partition coefficient (acceptable range: − 2–6.5). ^ePredicted aqueous solubility, S in mol/dm⁻³ (acceptable range: − 6.5–0.5). ^fPredicted brain/blood partition coefficient (acceptable range: − 3.0–1.2). ^gPredicted percentage human oral absorption (< 25% is poor and > 80% is high). ^hNumber of violations of Lipinski’s rule of five, Compounds that satisfy these rules are considered druglike (maximum 4).