Docking files Search

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O=C1N2C[C@H]3C[C@H](C[N@H+](CC4=CC5=CC=CC=C5O4)C3)C2=CC=C1C1=CN=CN=C1

Molecule Name:	SN00009385
Refractivity:	127.69
Resonant Structures:	152
topological PSA:	65.36
ASA hydrophobic:	490.21
ASA polar:	63.97
Accessible Surface Area:	554.18
cLogS:	-1.70
MW:	400.481
cLogP:	1.4239
H-Acceptors:	6
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.671248924
Druglikeness:	0.27347
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	Low FHMT
Fish Toxicity2:	1.1512
Rat Acute Toxicity:	2.7486
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.8879
P-glycoprotein Inhibitor2:	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:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.4607
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Non-inhibitor
CYP450 1A2 Inhibitor:	Non-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:	Inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+

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