Table 4. In Silico Prediction of Physicochemical Properties, ADMET, and Drug-Likeness of the Selected Derivatives.

	physiochemical parameters							ADMET						bioavailability & drug-likeness
no.	Log Pa	M.Wtb	HBAc	HBDd	NROTBe	TPSAf	Sg	HIAh	BBBi	CYP3A4 inhibitor	CYP2D6 inhibitor	LD50j	hepatotoxicity	Lipiniskik	Veberl	Mueggem	Ghosen	PAINSo
3c	1.04	250.23	4	1	2	117.29	654	high	no	no	no	1000	no	yes	yes	yes	yes	0
6a	2.08	326.21	2	0	4	62.68	9.76	high	yes	no	no	1000	no	yes	yes	yes	yes	0
6e	2.99	463.18	3	0	8	71.91	0.28	high	yes	yes	no	1000	no	yes	yes	yes	yes	0

^aLog P: logarithm of the compound partition coefficient between n-octanol and water.

^bM.Wt: molecular weight.

^cHBA: number of hydrogen bond acceptors.

^dHBD: number of hydrogen bond donors.

^eNROTB: number of rotatable bonds.

^fTPSA: polar surface area. Drug-like TPSA < 140–150 A².

^gS: aqueous solubility (mg/L).

^hHIA: human intestinal absorption.

ⁱBBB: blood–brain barrier penetration.

^jLD₅₀: the median lethal dose (mg/kg). Toxicity classes according to GHS are Class I: fatal if swallowed (LD₅₀ ≤ 5), Class II: fatal if swallowed (5 < LD₅₀ ≤ 50), Class III: toxic if swallowed (50 < LD₅₀ ≤ 300), Class IV: harmful if swallowed (300 < LD₅₀ ≤ 2000), Class V: may be harmful if swallowed (2000 < LD₅₀ ≤ 5000), and Class VI: nontoxic (LD₅₀ > 5000).⁵²

^kLipinski rule: log P ≤ 5, M.Wt ≤ 500 Da, HBA ≤ 10, and HBD ≤ 5.⁴⁸

^lVeber rule: NROTB ≤ 10 and TPSA ≤ 140.⁴⁹

^mMuegge rule: −2 ≤ log P ≤ 5, 200 ≤ M.Wt ≤ 600 Da, TPSA ≤ 150, Num. rings ≤ 7, Num. carbons> 4, Num. heteroatom > 1, NROTB ≤ 15, HBA ≤ 10, and HBD ≤ 5.⁵⁰

ⁿGhose rule: 160 ≤ M.Wt ≤ 480 Da, −0.4 ≤ log P ≤ 5.8, 20 ≤ atoms ≤ 70, 40 ≤ MR ≤ 130.⁵¹