| BindingDB Link |
125455
|
| SMILES |
C[C@@H](N1CCN(CC1)S(C)(=O)=O)c1cnc(Nc2ccc3cccnc3c2)c(c1)-c1nc(C)nc(N)n1
|
| Download |
BDB-kin127440.mol2, BDB-kin127440.pdbqt
|
| Total Surface Area |
381,16
|
| TPSA |
151,5
|
| cLogS |
-4,979
|
| MW |
519,632
|
| cLogP |
2,3448
|
| H-Acceptors |
11
|
| H-Donors |
2
|
| Ro5 violations |
2
|
| Druglikeness |
5,08
|
| DrugScore |
0,25102855887056
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6553
|
| P-glycoprotein Substrate |
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 |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogenicity (Three-class) |
Non-required
|
| Biodegradation |
Not ready biodegradable
|
| Rat Acute Toxicity |
2,5823
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,4632
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,6425
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Nucleus
|
