. 2022 Aug 9;65(16):11322–11339. doi: 10.1021/acs.jmedchem.2c00897

Table 2. Mean Physicochemical Properties Calculated for the Transformed Library, the 4-Oxo-2-butenamide Templates, and the Enamine Discovery Set³⁰.

property	ideal^a	this work	templates	Enamine
clogP	–1 to 3	2.2	2.0	1.3
MW	200–350 or <450	326	264	332
HBA	<8	5.1	3.9	6.2
HBD	<5	1.0	0.8	1.3
HAC	14 to 26	24	20	24
Fsp³	high	0.38	0.21	0.56
nAr	≤3	2.0	1.6	1.7
RBC	<10	4.8	4.5	4.4
tPSA	<140	64.5	54.2	79.4

Based on guidelines.^5,6

Table 2. Mean Physicochemical Properties Calculated for the Transformed Library, the 4-Oxo-2-butenamide Templates, and the Enamine Discovery Set30.