Docking files Search

Smile:
FC1=CC=CC(=C1)C(=O)N[C@H]1C[C@@H]2[N@@H+](C1)[C@H](CCC(=O)N1CCN(CC1)C1=[NH+]C=CC=C1)CNC2=O

Molecule Name:	SN00018927
Refractivity:	144.16
Resonant Structures:	189
topological PSA:	86.19
ASA hydrophobic:	587.80
ASA polar:	128.95
Accessible Surface Area:	716.75
cLogS:	-3.01
MW:	496.585
cLogP:	-2.6297
H-Acceptors:	9
H-Donors:	4
Ro5 violations:	0
DrugScore:	0.708904969
Druglikeness:	6.3156
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Fish Toxicity2:	1.5079
Rat Acute Toxicity:	2.5869
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
Caco-2 Permeability2:	-0.2237
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:	0.4237
AMES Toxicity:	Non 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:	Low CYP Inhibitory Promiscuity
Honey Bee Toxicity:	Low HBT
Renal Organic Cation Transporter:	Non-inhibitor
Carcinogenicity (Three-class):	Non-required
Human Intestinal Absorption:	HIA+