Docking files Search

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

Molecule Name:	370410
Refractivity:	99.78
Resonant Structures:	77
topological PSA:	133.21
ASA hydrophobic:	416.08
ASA polar:	200.06
Accessible Surface Area:	616.14
cLogS:	-1.836
MW:	401.398
cLogP:	0.9706
H-Acceptors:	9
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.428657211
Druglikeness:	-12.785
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	2.3814
Acute Oral Toxicity:	III
Caco-2 Permeability:	Caco2-
P-glycoprotein Inhibitor2:	Non-inhibitor
CYP450 2C9 Substrate:	Non-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:	0.0189
Tetrahymena Pyriformis Toxicity B:	0.4669
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	1.7003
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
Tetrahymena Pyriformis Toxicity:	High TPT
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Substrate:	Substrate
Human Intestinal Absorption:	HIA+