Table 3 ADME properties of benzyloxy chalcones [B1–B15].

From: Introduction of benzyloxy pharmacophore into aryl/heteroaryl chalcone motifs as a new class of monoamine oxidase B inhibitors

Code	Absorption			Distribution				^bMetabolism	^bExcretion total clearance (logml/min/kg)
Code	^aLog S (log mol/L)	^bCaco-2 perm. (log P_app in 10⁻⁶ cm/s)	^bInt. abs. (% Absorbed)	^bVDss (log L/kg)	^bFract. Unb(Fu)	^bBBB perm. (log BB)	^bCNS perm. (log PS)	^bMetabolism	^bExcretion total clearance (logml/min/kg)
B1	− 6.24	1.083	97.33	− 0.124	0.013	0.106	− 1.272	CYP3A4 substrate CYP1A2, CYP2C19 CYP2C9, CYP3A4 inhibitor	0.123
B2	− 5.903	1.104	97.102	− 0.199	0.032	0.158	− 1.239	CYP3A4 substrate CYP1A2 CYP2C19 CYP2C9, CYP3A4 inhibitor	0.061
B3	− 5.966	1.104	97.507	− 0.145	0.03	0.168	− 1.226	CYP3A4 substrate CYP2C19 CYP2C9 CYP3A4 inhibitor	0.109
B4	− 6.495	1.07	98.279	− 0.391	0.008	− 0.512	− 2.066	CYP3A4 substrate CYP2C19 CYP2C9 CYP3A4 inhibitor	0.755
B5	− 6.368	1.087	97.33	− 0.478	0.017	− 0.43	− 2.078	CYP3A4 substrate CYP1A2, CYP2C19 CYP2C9 CYP3A4 inhibitor	0.688
B6	− 6.929	1.09	95.925	0.191	0	0.51	− 1.137	CYP3A4 substrate CYP1A2, CYP2C19 CYP2C9 inhibitor	− 0.12
B7	− 6.927	1.108	94.976	0.094	0.004	0.496	− 1.132	CYP3A4 substrate CYP1A2, CYP2C19 CYP2C9 inhibitor	− 0.192
B8	− 6.691	1.058	93.556	0.359	0	0.414	− 1.18	CYP3A4 substrate CYP1A2 CYP2C19 CYP2C9 CYP3A4 inhibitor	− 0.129
B9	− 6.826	1.079	93.328	0.286	0	0.402	− 1.154	CYP3A4 substrate CYP1A2, CYP2C19 CYP2C9, CYP3A4 inhibitor	− 0.196
B10	− 6.313	1.837	94.423	0.189	0	0.46	− 1.151	CYP3A4 substrate CYP1A2 CYP2C19 CYP2C9 inhibitor	− 0.053
B11	− 6.182	2.083	94.651	0.264	0	0.471	− 1.177	CYP3A4 substrate CYP1A2 CYP2C19 CYP2C9 inhibitor	0.014
B12	− 7.165	1.106	94.283	0.123	0	0.494	− 1.054	CYP3A4 substrate CYP3A4 CYP1A2 CYP2C19 inhibitor	0.057
B13	− 7.137	1.124	93.334	0.028	0	0.479	− 1.048	CYP3A4 substrate CYP1A2, CYP2C19 CYP2C9 inhibitor	− 0.019
B14	− 6.71	1.102	97.133	− 0.079	0.017	− 0.192	− 1.247	CYP3A4 substrate CYP1A2, CYP2C19 CYP2C9 inhibitor	0.328
B15	− 6.558	1.119	96.184	− 0.0175	0.035	− 0.11	− 1.242	CYP3A4 substrate CYP1A2, CYP2C19 CYP2C9 inhibitor	0.251

The pharmacokinetic properties were calculated in silico using online databases.
^aSwissADME (http://www.swissadme.ch/).
^bpkCSM (http://biosig.unimelb.edu.au/pkcsm/). Molecules with Log BB > 0.3 are considered readily to cross the BBB, while molecules with logBB < − 1 are poorly distributed to the brain. Compounds with log PS > − 2 are considered to penetrate the CNS, while those logPS < − 3 are considered unable to penetrate the CNS. perm., permeability.

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Table 3 ADME properties of benzyloxy chalcones [B1–B15].

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