Table 10 Expected physicochemical and pharmacokinetic features of CH-BTD and CH-ETD

Physicochemical

 MW^a

687.74

625.67

 TPSA (Ų)^b

315.69

315.69

 nRB^c

16

15

 nHBA^d

14

14

 nHBD^e

9

9

 MLogP^f

−3.18

−3.98

 ESOL^g

−1.41

−0.29

Pharmacokinetic

 GI absorption^h

Low

Low

 BBB permeantⁱ

No

No

 P-gp substrate^j

No

No

 CYP1A2 inhibitor

No

No

 CYP2C19 inhibitor

No

No

 CYP2C9 inhibitor

No

No

 CYP2D6 inhibitor

No

No

 CYP3A4 inhibitor

No

No

 hERG Inhibition^k T_hERG_I

0.9592 (Weak inhibitor)

0.9745 (Weak inhibitor)

 T_hERG_II

0.6475 (Non-inhibitor)

0.6210 (Non-inhibitor)

 Carcinogens

0.8939 (Non-carcinogens)

0.8614 (Non-carcinogens)

 Acute Oral Toxicity (AO)

0.5999 (III)

0.6019 (III)

 Carcinogenicity (Three-class)

0.5105 (non-required)

0.5152 (non-required)