Docking files Search

Smile:
OC1=CC=C2OC(=O)C=C(C[NH+]3CCN(CC3)C(C3=CC=CC=C3)C3=CC=CC=C3)C2=C1

Molecule Name:	SN00153248
Refractivity:	137.28
Resonant Structures:	89
topological PSA:	58.12
ASA hydrophobic:	531.13
ASA polar:	103.71
Accessible Surface Area:	634.84
cLogS:	-3.26
MW:	427.522
cLogP:	3.0328
H-Acceptors:	5
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.707239577
Druglikeness:	2.3211
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.3821
Rat Acute Toxicity:	2.4568
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.3496
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:	0.3664
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Non-substrate
CYP450 3A4 Inhibitor:	Non-inhibitor
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:	Low 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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