Docking files Search

Smile:
CC1=C2OC(=O)C3=CC=CC=C3C2=CC=C1OCC(=O)N1CCC(CC1)C(N)=O

Molecule Name:	SN00058082
Refractivity:	106.35
Resonant Structures:	200
topological PSA:	102.84
ASA hydrophobic:	461.29
ASA polar:	141.00
Accessible Surface Area:	602.29
cLogS:	-3.93
MW:	394.426
cLogP:	3.1997
H-Acceptors:	7
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.719884838
Druglikeness:	5.4803
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	Low FHMT
Fish Toxicity2:	1.3496
Rat Acute Toxicity:	2.4664
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.4078
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Inhibitor
P-glycoprotein Inhibitor2:	Non-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:	0.2249
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Non-inhibitor
CYP450 2C19 Inhibitor:	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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Phone:
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Email:
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Address:
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