| BindingDB Link |
50440473
|
| SMILES |
Nc1nc(Nc(cc2)ccc2S(NCCO)(=O)=O)nc(OCC2CCCCC2)c1N(NC#N)=O
|
| Download |
50440473.mol2, BDB-kin50440473.pdbqt
|
| Total Surface Area |
373,71
|
| TPSA |
213,09
|
| cLogS |
-5,325
|
| MW |
491,551
|
| cLogP |
0,5358
|
| H-Acceptors |
13
|
| H-Donors |
5
|
| Ro5 violations |
1
|
| Druglikeness |
-4,5875
|
| DrugScore |
6,26256943093058E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Human Intestinal Absorption |
HIA+
|
| Blood-Brain Barrier |
BBB-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0746
|
| 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 |
Non-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 |
2,453
|
| hERG inhibition (predictor I) |
Weak inhibitor
|
| hERG inhibition (predictor II) |
Non-inhibitor
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity (pIGC50, mg/L) |
0,5104
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity (pLC50 mg/L) |
1,5114
|
| Acute Oral Toxicity |
III
|
| Carcinogens |
Non-carcinogens
|
| Honey Bee Toxicity |
Low HBT
|
| Subcellular localization |
Mitochondria
|
