Table 2.

Schematic representation of ADMET and TOPKAT properties of ComAI and its derivatives.

Name	Structure	Docking score/interaction site	Toxicity prediction(ADMET and TOPKAT)
			Rule of 3 and rule of 5	QPlogHERG	QPlogBB	QPlogKhsa	Human oral absorption (%)
ComAI		−3.088 Q11					100
Derivatives of ComAI
ComAI1		−3.815 Q11					100
ComAI2		−3.334 Q11,Q95					100
ComAI3		−3.214 Q11, Q47, L94					86.7
ComAI4		−3.342 Q11,Q95					100
ComAI'		−0.485 –					–

Toxicity free behavior.