TABLE 3.

Molecular and ADME properties of tanshinlactone predicted by the QikProp.

	Indicators	Descriptors	Range
Molecular properties	Molecular weight	264.28	130.0–725.0
	Dipole moment (D)	4.803	1.0–12.5
	Total SASA	495.194	300.0–1,000.0
	Hydrophobic SASA	177.915	0.0–750.0
	Hydrophilic SASA	54.418	7.0–330.0
	Carbon Pi SASA	262.862	0.0–450.0
	Weakly polar SASA	0	0.0–175.0
	Molecular volume (A^3)	834.211	500.0–2000.0
	vdW polar SA (PSA)	45.358	7.0–200.0
	No.of rotatable bonds	0	0.0–15.0
	as Donor-hydrogen bonds	0	0.0–6.0
	as Acceptor-hydrogen bonds	3	2.0–20.0
	Globularity (sphere = 1)	0.8,654,461	0.75–0.95
	Ionization potential (eV)	8.691	7.9–10.5
	Electron affinity (eV)	1.26	−0.9–1.7
ADME properties	QPlogP for octanol/water	3.208	−2.0–6.5
	QPlogS for aqueous solubility	−4.03	−6.5–0.5
	CIQPlogS	−4.313	−6.5–0.5
	QPPCaco	3,018.939	<25 poor; >500 great
	QPPMDCK	1,633.111	<25 poor; >500 great
	% Human oral absorption	100	<25 poor; >80 great
	Human oral absorption	3	1 low; 2 moderate; 3 high