Organic and Medicinal Chemistry Letters

Table 2 Percentage compliances of selected ADMET-related descriptors of total CamMedNP library in comparison with various subsets

From: Assessing the pharmacokinetic profile of the CamMedNP natural products database: an in silico approach

	Library name	Subset
	Total library	Drug-like	Lead-like	Fragment-like
Log B/B	88.22	99.55	100.00	100.00
BIP _Caco-2 (nm s⁻¹)	43.95	41.80	39.04	25.93
S _mol (Å²)	89.69	99.55	100.00	95.06
S _mol,hfob (Å²)	90.89	100.00	100.00	100.00
V _mol (Å³)	90.95	99.47	99.81	95.06
LogS _wat (S in mol L⁻¹)	69.08	89.57	100.00	97.53
LogK _HSA	85.77	99.82	100.00	100.00
MDCK	49.94	58.02	56.73	49.38
Ind_coh	95.20	98.75	99.62	100.00
Glob	87.90	96.97	96.73	83.95
ro3^a	47.22	72.28	91.92	100.00
LogHERG	55.02	61.94	73.27	100.00
LogK _p	91.44	95.99	97.50	97.53
#metab	79.61	89.30	97.31	93.83

The descriptors of the entries in the first column are defined in Table 1; ^apercentage compliance to Jorgensen's Rule of Three.

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