Table 4.

Drug likeness scores used to assess synthesized compounds

Score Index	Description
DLS_01	Modified Lipinski’s Rule-based score [6] (4 rules). nRules: number of unsatisfied Ro5 rules.
DLS_02	Modified drug-like score based on 6 rules [7]: nHDon ≤ 5, (N + O) 1–8, MW 200–450, MLOGP − 2.0 to 4.5, RBN 1–9, nCIC ≤ 5.
DLS_03	Modified drug-like score based on 6 rules [8]: nHDon ≤ 5, (N + O) ≤ 10, MW 200–500, MLOGP − 5.0 to 5.0, RBN ≤ 8, charge − 2 to 2.
DLS_04	Modified drug-like score based on 7 rules [9] including nHDon ≤ 5, (N + O) 2–10, MW 78–500, MLOGP − 0.5 to 5.0, C3p 0.15–0.8, h-p 0.6–1.6, Unsat-p 0.10–0.45.
DLS_05	Modified drug-like score based on 2 rules [10]: NO_C3 0.10–1.80, Unsat-p ≤ 0.43.
DLS_06	Modified drug-like score based on 6 rules from Rishton [11]: nHDon ≤ 5, (N + O) ≤ 10, MW ≤ 500, MLOGP ≤ 5, RBN ≤ 10, TPSA ≤ 140.
DLS_07	Modified drug-like score based on 2 rules [12]: RBN ≤ 10, TPSA ≤ 140 or (nHDon + nHAcc) ≤ 12.
DLS_cons	Consensus drug-like score: Average of all DLS indices.
Ro5	Lipinski Alert Index: Based on the number of Lipinski’s Rule of Five violations (MW > 500, LogP > 5, nHDon > 5, nHBAcc > 10). Compounds with zero or one violation are considered drug-like.
cRo5	Complementary Lipinski Alert Index: Designed to evaluate compounds that fall outside the traditional Ro5 space, such as natural products or macrocycles. It considers flexibility, polarity, and solubility to assess non-Ro5 compliance drug-likeness.

nHDon: number of hydrogen bond donors, nHBAcc: Number of hydrogen bond acceptors, MLOGP: Moriguchi’s logP, MW: molecular weight, RBN: rotatable bond number, nCIC: number of rings, C3p: ratio of sp³-hybridized carbon atoms (Csp³) to the total number of non-halogen atoms in the molecule, h-p represents the ratio of hydrogen atoms to the total number of non-halogen atoms in a molecule, Unsat-p: the degree of unsaturation in a molecule, normalized by the number of atoms that are not directly bonded to hydrogen or halogens, nX: number of halogens, TPSA: total polar surface area, Ro5: Lipinski’s role of five, cRo5: complementary Lipinski alert index, LogP: octanol-water partition coefficient