| PUBCHEM ID |
71314108
|
| UNII |
C56X1P8LAD
|
| Preferred Term |
4,4'-((4-HYDROXY-1,3-PHENYLENE)BIS(DIAZENEDIYL))BIS(N-(PYRIDIN-2-YL)BENZENESULFONAMIDE)
|
| CAS |
1391062-35-3
|
| INCHIKEY |
ZUOKIDHOXLRZTG-FMWAKIAMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
O=C(C=CC(/N=N/c(cc1)ccc1S(Nc1ncccc1)(=O)=O)/C1)/C1=N\Nc(cc1)ccc1S(Nc1ncccc1)(=O)=O
|
| Total Surface Area |
443,05
|
| Relative PSA |
0,3635
|
| TPSA |
201,06
|
| cLogS |
-6,384
|
| MW |
614,666
|
| cLogP |
4,2942
|
| H-Acceptors |
13
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-2,5295
|
| DrugScore |
3,49089066561382E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2391
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| 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 |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6942
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4354
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0109
|
| Carcinogenicity (Three-class) |
Non-required
|
