Table 3.

The pScore and inDrug values from Badapple data base, and the predicted ADMET properties of JK-KI3.

Compound	Scaffold Number	Scaffold Structure	pScorea	inDrugb
JN-KI3	Scaf1		370	True
	Scaf2		186	True
	Scaf3		None	False
	Scaf4		None	False

ADMET Prediction
Propertiesc	Value	Optimal range	Properties	Value	Optimal range
CNS	1	−2 - +2	polrz	51.04	13.0–70.0
logPC16	16.27	4.0–18.0	logPoct	23.54	8.0–35.0
logPw	11.51	4.0–45.0	logPo/w	5.53	−2.0–6.5
logS	−6.31	−6.5–0.5	CIlogS	−6.67	−6.5–0.5
logHERG	−7.53	concern below −5	PCaco	364.52	<25 poor,>500 great
logBB	−0.37	−3.0–1.2	PMDCK	453.07	<25 poor,>500 great
logKp	−3.08	−8.0 - −1.0	logKhsa	1.05	−1.5–1.5
PHOA	92.20	>80% is high<25% is poor	rtvFG	0	0–2

^apScore values advisory: <100 (low), means no indication; 100–300 (moderate), means weak indication of promiscuity; >300 (high), means strong indication of promiscuity.

^binDrug results: true, means it was found in the drug data base; false, means not found.

^cproperties: CNS, predicted central nervous system activity on a −2 (inactive) to + 2 (active) scale; Polrz, predicted polarizability in cubic angstroms; logPC16, predicted hexadecane/gas partition coefficient; logPoct, predicted octanol/gas partition coefficient; logPw, predicted water/gas partition coefficient; logPo/w, predicted octanol/water partition coefficient; logS, predicted aqueous solubility; CIlogS, conformation-independent predicted aqueous solubility; logHERG, predicted IC₅₀ value for blockage of HERG K⁺ channels; PCaco, predicted apparent Caco-2 cell permeability in nm/sec; logBB, predicted brain/blood partition coefficient; PMDCK, predicted apparent MDCK cell permeability in nm/sec. logKp, predicted skin permeability; logKhsa, prediction of binding to human serum albumin; PHOA, predicted human oral absorption on 0 to 100% scale; rtvFG, Number of reactive functional groups.