Docking files Search

Smile:
O=C1\C(NC2=C1C=CC=C2)=C1\C2=CC=CC=C2N2C1=NC1=CC=CC=C1C2=O

Molecule Name:	SN00366028
Refractivity:	110.14
Resonant Structures:	200
topological PSA:	63.47
ASA hydrophobic:	465.66
ASA polar:	59.96
Accessible Surface Area:	525.62
cLogS:	-3.959
MW:	364.383
cLogP:	3.4898
H-Acceptors:	5
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.621614568
Druglikeness:	0.90789
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	0.8777
Rat Acute Toxicity:	2.9304
Acute Oral Toxicity:	II
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	1.5359
P-glycoprotein Inhibitor2:	Non-substrate
P-glycoprotein Inhibitor:	Inhibitor
P-glycoprotein Inhibitor2:	Inhibitor
Human Ether-a-go-go-Related Gene Inhibition:	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Non-inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.5326
AMES Toxicity:	AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	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
Human Intestinal Absorption:	HIA+

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