Table 3 Pharmacokinetic and toxicological properties were predicted for M23, M27, M10, and 7.44.

No.	Description	M23	M27	M10	7.44^c
1^a	CNS	1	1	1	− 1
	QplogBB	0.19	0.39	0.17	− 0.75
	QPlogHERG	− 6.08	− 6.21	− 4.81	− 2.73
	Rule of 5	0	0	0	0
	Rule of 3	0	0	0	0
	#stars	0	0	0	0
2^b	Toxicology alert count	0	0	0	0
2^b	Bacterial mutagenicity	Inactive	Inactive	Inactive	Inactive

^a These values were predicted using the Qikprop module of the Schrödinger software suite. CNS: The predicted central nervous system activity (– 2 (inactive) to + 2 (active)). QplogBB: The predicted brain-blood partition coefficient for oral drugs (recommended range: − 3.0 to 1.2). QPlogHERG: The predicted IC₅₀ value for blockage of HERG K⁺ channels (≥ -5 recommended). Rule of 5: number of violations of Lipinski’s rule of five (acceptable range: maximum is 4). Rule of 3: number of violations of Jorgensen’s rule of three (compounds with fewer (and preferably no) violations). #stars: the number of properties falling outside the 95% range of similar values for known drugs (0 (good) to 5 (bad))²⁰.
^b The toxicological properties were predicted with DEREK Nexus and SARAH Nexus. Toxicology alert count: number of predicted toxicophores. Bacterial mutagenicity: predicted bacterial mutagenicity in vitro²⁰.
^c Values were taken from Table 2 in ref²⁰.

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