BindingDB Link |
50032748
|
SMILES |
CC(C)n1cc(NC(=O)c2cccc(c2)-n2cc(NC(=O)Nc3ccccc3Cl)cn2)cn1
|
Download |
BDB-cJNK50032748.mol2, BDB-cJNK50032748.pdbqt
|
Total Surface Area |
350,78
|
TPSA |
105,87
|
cLogS |
-4,314
|
MW |
463,928
|
cLogP |
2,529
|
H-Acceptors |
9
|
H-Donors |
3
|
Ro5 violations |
0
|
Druglikeness |
5,2508
|
DrugScore |
0,512824286900453
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
low
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability I |
Caco2-
|
Caco-2 Permeability II |
1,2949
|
P-glycoprotein Substrate |
Non-substrate
|
P-glycoprotein Inhibitor I |
Non-inhibitor
|
P-glycoprotein Inhibitor II |
Non-inhibitor
|
Renal Organic Cation Transporter |
Non-inhibitor
|
CYP450 2C9 Substrate |
Non-substrate
|
CYP450 2D6 Substrate |
Non-substrate
|
CYP450 3A4 Substrate |
Substrate
|
CYP450 1A2 Inhibitor |
Non-inhibitor
|
CYP450 2C9 Inhibitor |
Inhibitor
|
CYP450 2D6 Inhibitor |
Non-inhibitor
|
CYP450 2C19 Inhibitor |
Inhibitor
|
CYP450 3A4 Inhibitor |
Non-inhibitor
|
CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
AMES Toxicity |
Non AMES toxic
|
Carcinogenicity (Three-class) |
Danger
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,2255
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Non-inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,8894
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,3386
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|