Table 5. AdmetSAR analysis for pharmacokinetics properties, percent human oral absorption values and toxicity determination of drugs/ligands that follow the Lipinski’s rule of five and fulfill other QikProp requirements.

Absorption
Parameter	18	42	151	10	12	122
BBB	-	-	+	+	+	-
Human intestinal absorption	+	+	+	-	+	+
Caco-2 permeability	-	-	-	-	-	-
P-glycoprotein substrate	S	S	S	NS	S	S
P-glycoprotein inhibitor	NI	NI	NI	NI	NI	NI
Renal organic cation transporter	NI	NI	NI	NI	NI	NI
Metabolism
Parameter	18	42	151	10	12	122
CYP450 2C9 substrate	NS	NS	NS	NS	NS	NS
CYP450 2D6 substrate	NS	NS	NS	NS	NS	NS
CYP450 3A4 substrate	NS	NS	NS	NS	S	NS
CYP450 1A2inhibitor	NI	NI	NI	NS	NI	NI
CYP450 2C9 inhibitor	NI	NI	NI	NS	NI	NI
CYP450 2D6 inhibitor	NI	NI	NI	NS	NI	NI
CYP450 2C19 inhibitor	NI	NI	NI	NS	NI	NI
CYP450 3A4 inhibitor	NI	NI	NI	NS	NI	NI
CYP Inhibitory Promiscuity	Low	Low	Low	Low	Low	Low
Toxicity
Parameter	18	42	151	10	12	122
Human Ether-a-go-go-related gene inhibition	WI	WI	WI	WI	WI	WI
AMES toxicity	AT	NAT	NAT	NAT	NAT	AT
Carcinogens	NC	NC	NC	C	NC	NC
Fish toxicity	HT	HT	HT	LT	HT	HT
Tetrahymena pyriformis toxicity	HT	HT	HT	LT	HT	HT
Honey bee toxicity	HT	HT	HT	HT	HT	HT
Biodegradation	NRB	NRB	NRB	RB	NRB	NRB
Acute oral toxicity	III	III	III	III	III	IV
Carcinogenicity (Three-class)	NR	NR	NR	NR	NR	NR

+: Positive; -: Negative; NS: Non-substrate; S: Substrate; NI: Non-inhibitor; I: Inhibitors; BBB: Blood-brain barrier; CYP450: Cytochrome P450; WI: Weak inhibition; NAT: Non AMES toxic; AT: AMES toxic; NC: Non carcinogens; C: Carcinogen; HT: High toxic; RB: Readily biodegradable; NRB: Not readily biodegradable; NR: Not-required.