Docking files Search

Smile:
COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O

Molecule Name:	PE000014
Refractivity:	88.60
Resonant Structures:	200
topological PSA:	103.29
ASA hydrophobic:	307.59
ASA polar:	181.56
Accessible Surface Area:	489.15
cLogS:	-3.568
MW:	301.273
cLogP:	1.9137
H-Acceptors:	6
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.424467521
Druglikeness:	-5.8897
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	0.815
Rat Acute Toxicity:	2.4291
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2+
Caco-2 Permeability2:	0.7239
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Non-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:	1.1588
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
CYP450 3A4 Substrate:	Non-substrate
CYP450 2C19 Inhibitor:	Inhibitor
CYP450 2C9 Inhibitor:	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:	High HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+

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