Docking files Search

Smile:
[H]C1=NC2=C([H])C3=C(C([H])=C2N=C1[H])C1=C(C([H])=C2C(=C1[H])\C(=N\C#N)C1=C([H])C4=NC([H])=C([H])N=C4C([H])=C21)\C3=N/C#N

Molecule Name:	88881717
Refractivity:	123.98
Resonant Structures:	128
topological PSA:	123.86
ASA hydrophobic:	396.73
ASA polar:	169.09
Accessible Surface Area:	565.82
cLogS:	-8.208
MW:	434.421
cLogP:	3.147
H-Acceptors:	8
H-Donors:	0
Ro5 violations:	0
DrugScore:	0.077257108
Druglikeness:	-2.9298
Irritant:	none
Mutagenic:	high
Reproductive Effective:	none
Tumorigenic:	high
Fish Toxicity:	Low FHMT
Rat Acute Toxicity:	2.4809
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
P-glycoprotein Inhibitor2:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Human Ether-a-go-go-Related Gene Inhibition:	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Non-inhibitor
Caco-2 Permeability B:	1.0216
Tetrahymena Pyriformis Toxicity B:	1.1089
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.813
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Non-inhibitor
CYP450 1A2 Inhibitor:	Inhibitor
CYP450 2D6 Substrate:	Non-substrate
Biodegradation:	Not ready biodegradable
Carcinogens:	Non-carcinogens
Blood-Brain Barrier:	BBB+
CYP Inhibitory Promiscuity:	High CYP Inhibitory Promiscuity
Honey Bee Toxicity:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Tetrahymena Pyriformis Toxicity:	High TPT
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Substrate:	Non-substrate
Human Intestinal Absorption:	HIA+