Docking files Search

Smile:
FC1=CC=C(C=C1)C1=CN(C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C(=O)NCC2=CC=CN=C2)N=N1

Molecule Name:	SN00014405
Refractivity:	137.22
Resonant Structures:	119
topological PSA:	77.14
ASA hydrophobic:	536.29
ASA polar:	90.73
Accessible Surface Area:	627.02
cLogS:	-3.057
MW:	422.506
cLogP:	-0.7941
H-Acceptors:	7
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.638289513
Druglikeness:	4.2497
Irritant:	none
Mutagenic:	none
Reproductive Effective:	low
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.5046
Rat Acute Toxicity:	2.6306
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	-0.025
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:	0.523
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:	Non-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:	Inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+

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