Docking files Search

Smile:
[H]N(C1=C(C([H])=C([H])C([H])=C1[H])C1=NC(=O)C2=C([H])C([H])=C([H])C([H])=C2N1[H])S(=O)(=O)C1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[H]

Molecule Name:	122962
Refractivity:	109.50
Resonant Structures:	124
topological PSA:	87.63
ASA hydrophobic:	529.69
ASA polar:	108.12
Accessible Surface Area:	637.81
cLogS:	-5.227
MW:	391.45
cLogP:	2.735
H-Acceptors:	6
H-Donors:	2
Ro5 violations:	0
DrugScore:	0.317300633
Druglikeness:	-3.3762
Irritant:	none
Mutagenic:	none
Reproductive Effective:	none
Tumorigenic:	none
Fish Toxicity:	High FHMT
Rat Acute Toxicity:	1.9578
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:	1.0417
Tetrahymena Pyriformis Toxicity B:	0.4068
CYP450 3A4 Substrate:	Non-substrate
AMES Toxicity:	Non AMES toxic
CYP450 3A4 Inhibitor:	Non-inhibitor
Fish Toxicity B:	2.1583
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
Tetrahymena Pyriformis Toxicity:	High TPT
P-glycoprotein Inhibitor:	Non-inhibitor
P-glycoprotein Substrate:	Non-substrate
Human Intestinal Absorption:	HIA+