| PUBCHEM ID |
112500394
|
| UNII |
4J03IE2QBP
|
| Preferred Term |
DISODIUM 2-HYDROXY-5-((4'-((4-((4-HYDROXYPHENYL)AZO)-7-SULFO-1-NAPHTHALENYL)AZO)(1,1'-BIPHENYL)-4-YL)AZO)BENZOATE
|
| CAS |
6406-83-3
|
| INCHIKEY |
XEACDIKQUSLDEZ-KBZJKTMOSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC(C(C(C/C1)=O)=C/C1=N/Nc(cc1)ccc1-c(cc1)ccc1/N=N/c(cc1)c(cc(cc2)S(O)(=O)=O)c2c1NN=C(C=C1)C=CC1=O)=O
|
| Total Surface Area |
491
|
| Relative PSA |
0,33169
|
| TPSA |
207,69
|
| cLogS |
-7,187
|
| MW |
672,677
|
| cLogP |
6,9956
|
| H-Acceptors |
13
|
| H-Donors |
4
|
| Ro5 violations |
3
|
| Druglikeness |
-17,508
|
| DrugScore |
1,11012379221801E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,1694
|
| 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 |
Plasma membrane
|
| 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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2786
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,322
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3677
|
| Carcinogenicity (Three-class) |
Non-required
|
