| PUBCHEM ID |
71751896
|
| UNII |
MH1C2K5PXT
|
| Preferred Term |
2-HYDROXY-4'-(PYRIDIN-2-YLSULFAMOYL)-5-(2-(4-(PYRIDIN-2-YLSULFAMOYL)PHENYL)DIAZENYL)BIPHENYL-3-CARBOXYLIC ACID
|
| CAS |
1391062-34-2
|
| INCHIKEY |
JISAHTSZQJGNHD-ULIFNZDWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(C(C(C(c(cc1)ccc1S(Nc1ncccc1)(=O)=O)/C1)=O)=C/C1=N\Nc(cc1)ccc1S(Nc1ncccc1)(=O)=O)=O
|
| Total Surface Area |
442,34
|
| Relative PSA |
0,37114
|
| TPSA |
213,64
|
| cLogS |
-4,889
|
| MW |
630,661
|
| cLogP |
3,0507
|
| H-Acceptors |
13
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
4,3715
|
| DrugScore |
9,01352658306661E-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 |
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 |
1,5554
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4024
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1802
|
| Carcinogenicity (Three-class) |
Non-required
|
