Docking files Search

Smile:
[H]N1C(=O)N([H])C2=C([H])C(=C([H])C([H])=C12)S(=O)(=O)\N=C1/C([H])=C([H])C2=C(O)C3=C(C([H])=C([H])C([H])=C3[H])C(=O)C2=C1[H]

Molecule Name:	51446166
Refractivity:	115.29
Resonant Structures:	149
topological PSA:	124.93
ASA hydrophobic:	350.37
ASA polar:	198.26
Accessible Surface Area:	548.63
cLogS:	-4.661
MW:	419.416
cLogP:	1.8259
H-Acceptors:	8
H-Donors:	3
Ro5 violations:	0
DrugScore:	0.14616831
Druglikeness:	2.1545
Irritant:	high
Mutagenic:	low
Reproductive Effective:	high
Tumorigenic:	low
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.5207
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:	0.1558
Tetrahymena Pyriformis Toxicity B:	0.5261
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Inhibitor
Fish Toxicity B:	1.5847
CYP450 2C19 Inhibitor:	Non-inhibitor
CYP450 2C9 Inhibitor:	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
Tetrahymena Pyriformis Toxicity:	High TPT
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Substrate:	Substrate
Human Intestinal Absorption:	HIA+