Docking files Search

Smile:
COC1=C2C=C(C3=C(C=C4OCOC4=C3C2=CC=C1)C([O-])=O)N(=O)=O

Molecule Name:	SN00000006
Refractivity:	96.61
Resonant Structures:	22
topological PSA:	110.96
ASA hydrophobic:	320.29
ASA polar:	193.26
Accessible Surface Area:	513.55
cLogS:	-6.03
MW:	340.266
cLogP:	0.5773
H-Acceptors:	8
H-Donors:	0
Ro5 violations:	0
DrugScore:	0.105945475
Druglikeness:	-6.3386
Irritant:	none
Mutagenic:	high
Reproductive Effective:	none
Tumorigenic:	high
Fish Toxicity:	High FHMT
Fish Toxicity2:	0.861
Rat Acute Toxicity:	2.9723
Acute Oral Toxicity:	II
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	1.1233
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:	0.9861
AMES Toxicity:	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:	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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