BindingDB Link |
100503
|
SMILES |
OCCC1CCN(CC1)c1ccc(cn1)C(=O)NCc1cn(-c2ccccc2)c2cc(Cl)ccc2c1=O
|
Download |
BDB-cJNK100503.mol2, BDB-cJNK100503.pdbqt
|
Total Surface Area |
387,4
|
TPSA |
85,77
|
cLogS |
-7,138
|
MW |
517,027
|
cLogP |
4,5878
|
H-Acceptors |
7
|
H-Donors |
2
|
Ro5 violations |
1
|
Druglikeness |
4,3341
|
DrugScore |
0,318630777380876
|
Mutagenic |
none
|
Tumorigenic |
none
|
Reproductive Effective |
none
|
Irritant |
none
|
Human Intestinal Absorption |
HIA+
|
Blood-Brain Barrier |
BBB+
|
Caco-2 Permeability I |
Caco2-
|
Caco-2 Permeability II |
0,4707
|
P-glycoprotein Substrate |
Substrate
|
P-glycoprotein Inhibitor I |
Non-inhibitor
|
P-glycoprotein Inhibitor II |
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 |
Non-inhibitor
|
CYP450 3A4 Inhibitor |
Inhibitor
|
CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
AMES Toxicity |
Non AMES toxic
|
Carcinogenicity (Three-class) |
Non-required
|
Biodegradation |
Not ready biodegradable
|
Rat Acute Toxicity |
2,3909
|
hERG inhibition (predictor I) |
Weak inhibitor
|
hERG inhibition (predictor II) |
Inhibitor
|
Tetrahymena Pyriformis Toxicity |
High TPT
|
Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4828
|
Fish Toxicity |
High FHMT
|
Fish Toxicity (pLC50 mg/L) |
1,4088
|
Acute Oral Toxicity |
III
|
Carcinogens |
Non-carcinogens
|
Honey Bee Toxicity |
Low HBT
|
Subcellular localization |
Mitochondria
|