| PUBCHEM ID |
72942034
|
| UNII |
9Q73VA76OF
|
| Preferred Term |
5-(2-(4',5-BIS(PYRIDIN-2-YLSULFAMOYL)BIPHENYL-2-YL)DIAZENYL)-2-HYDROXYBENZOIC ACID
|
| CAS |
1391062-37-5
|
| INCHIKEY |
XLNQGJSSMSGNMG-ULIFNZDWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(C(C(C/C1)=O)=C/C1=N/Nc(ccc(S(Nc1ncccc1)(=O)=O)c1)c1-c(cc1)ccc1S(Nc1ncccc1)(=O)=O)=O
|
| Total Surface Area |
444,13
|
| Relative PSA |
0,36964
|
| TPSA |
213,64
|
| cLogS |
-6,018
|
| MW |
630,661
|
| cLogP |
3,4547
|
| H-Acceptors |
13
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
4,5969
|
| DrugScore |
7,27146605309809E-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 |
-0,3052
|
| 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 |
1,4932
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4549
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2919
|
| Carcinogenicity (Three-class) |
Non-required
|
