Docking files Search

Smile:
[H]OC(=O)C1=C(O[H])C([H])=C([H])C(=C1[H])S(=O)(=O)C1=C(C([H])=C(C([H])=C1[H])S(=O)(=O)O[H])N1N=C(C([H])([H])[H])C([H])([H])C1=O

Molecule Name:	80332
Refractivity:	102.88
Resonant Structures:	99
topological PSA:	178.71
ASA hydrophobic:	299.18
ASA polar:	307.69
Accessible Surface Area:	606.87
cLogS:	-1.902
MW:	454.435
cLogP:	-0.5681
H-Acceptors:	11
H-Donors:	3
Ro5 violations:	1
DrugScore:	0.151967975
Druglikeness:	1.1765
Irritant:	high
Mutagenic:	high
Reproductive Effective:	none
Tumorigenic:	high
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.3602
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
P-glycoprotein Inhibitor2:	Non-inhibitor
CYP450 2C9 Substrate:	Substrate
Human Ether-a-go-go-Related Gene Inhibition:	Weak inhibitor
Human Ether-a-go-go-Related Gene Inhibition2:	Non-inhibitor
Caco-2 Permeability B:	0.1996
Tetrahymena Pyriformis Toxicity B:	0.3454
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.4466
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:	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
Tetrahymena Pyriformis Toxicity:	High TPT
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Substrate:	Non-substrate
Human Intestinal Absorption:	HIA+