Docking files Search

Smile:
COC1=C(CNC(=O)[C@H]2C[N@@H+]3CC[C@H]2C[C@@H]3CN2C=C(N=N2)C2=CC(N)=CC=C2)C=CC=C1

Molecule Name:	SN00014435
Refractivity:	150.33
Resonant Structures:	24
topological PSA:	99.50
ASA hydrophobic:	604.11
ASA polar:	61.17
Accessible Surface Area:	665.28
cLogS:	-3.632
MW:	448.569
cLogP:	-0.6413
H-Acceptors:	8
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.582197145
Druglikeness:	0.29804
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.4644
Rat Acute Toxicity:	2.6682
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	0.457
P-glycoprotein Inhibitor2:	Substrate
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Inhibitor2:	Non-inhibitor
Human Ether-a-go-go-Related Gene Inhibition:	Strong inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Inhibitor
CYP450 2C9 Substrate:	Non-substrate
Tetrahymena Pyriformis Toxicity :	High TPT
Tetrahymena Pyriformis Toxicity2:	0.3863
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:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+