| PUBCHEM ID |
72942035
|
| UNII |
96255OEK8L
|
| Preferred Term |
2-HYDROXY-3,5-BIS(2-(4-(PYRIDIN-2-YLSULFAMOYL)PHENYL)DIAZENYL)BENZOIC ACID
|
| CAS |
1391062-49-9
|
| INCHIKEY |
XUCGEVUEJYLZHM-XUXOKTBYSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(C(/C1=O)=CC(/N=N/c(cc2)ccc2S(Nc2ncccc2)(=O)=O)=C/C1=N\Nc(cc1)ccc1S(Nc1ncccc1)(=O)=O)=O
|
| Total Surface Area |
465,36
|
| Relative PSA |
0,40225
|
| TPSA |
238,36
|
| cLogS |
-5,983
|
| MW |
658,675
|
| cLogP |
3,4581
|
| H-Acceptors |
15
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-3,6945
|
| DrugScore |
0,03624401366909
|
| 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 |
-0,1705
|
| 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 |
1,5242
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,387
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1688
|
| Carcinogenicity (Three-class) |
Non-required
|
