Docking files Search

Smile:
COC1=CC=C(C=C1)C1=CC2=CC=C(OCC[N@H+]3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C=C2OC1=O

Molecule Name:	SN00149642
Refractivity:	150.20
Resonant Structures:	200
topological PSA:	75.11
ASA hydrophobic:	555.52
ASA polar:	97.07
Accessible Surface Area:	652.59
cLogS:	-3.161
MW:	485.558
cLogP:	4.5063
H-Acceptors:	7
H-Donors:	1
Ro5 violations:	0
DrugScore:	0.505663606
Druglikeness:	1.0264
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.0758
Rat Acute Toxicity:	2.5628
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.5602
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:	0.4928
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Substrate:	Substrate
CYP450 3A4 Inhibitor:	Inhibitor
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	Non-inhibitor
CYP450 2D6 Inhibitor:	Non-inhibitor
CYP450 1A2 Inhibitor:	Non-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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