Docking files Search

Smile:
O=C(C1(=CC=CC=C1))C(C2(=CC=CC=C2))CNC3(C4(CCN(C3)CC4))

Molecule Name:	208252
Refractivity:	101.93
Resonant Structures:	2
topological PSA:	32.34
ASA hydrophobic:	521.54
ASA polar:	22.07
Accessible Surface Area:	543.61
cLogS:	-3.751
MW:	334.461
cLogP:	3.0606
H-Acceptors:	3
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.781494005
Druglikeness:	5.9752
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.7965
Rat Acute Toxicity:	2.594
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	1.202
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Inhibitor2:	Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition:	Strong inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.4721
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-substrate
CYP450 3A4 Substrate:	Non-inhibitor
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Inhibitor
CYP450 1A2 Inhibitor:	Non-inhibitor
CYP450 2D6 Substrate:	Substrate
Biodegradation:	Not ready biodegradable
Carcinogens:	Non-carcinogens
Blood-Brain Barrier:	BBB+
CYP Inhibitory Promiscuity:	Low 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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Phone:
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