| PUBCHEM ID |
112500392
|
| UNII |
AF8YFA6U3N
|
| Preferred Term |
TRISODIUM 5-((4'-((4-((7-AMINO-1-HYDROXY-3-SULFO-2-NAPHTHALENYL)AZO)-6-SULFO-1-NAPHTHALENYL)AZO)(1,1'-BIPHENYL)-4-YL)AZO)-2-HYDROXYBENZOATE
|
| CAS |
6406-78-6
|
| INCHIKEY |
IGINVRWBIPCTRJ-GISMTAOISA-K
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(cc1)cc(C(/C2=N/Nc(c3cc(S(O)(=O)=O)ccc33)ccc3/N=N/c(cc3)ccc3-c(cc3)ccc3N/N=C(\C=C3)/C=C(C(O)=O)C3=O)=O)c1C/C2S(O)(=O)=O
|
| Total Surface Area |
565,92
|
| Relative PSA |
0,38841
|
| TPSA |
296,46
|
| cLogS |
-8,455
|
| MW |
817,814
|
| cLogP |
5,517
|
| H-Acceptors |
17
|
| H-Donors |
6
|
| Ro5 violations |
4
|
| Druglikeness |
-14,665
|
| DrugScore |
1,17140087293312E-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 |
-0,0966
|
| 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 |
AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2717
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0945
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,251
|
| Carcinogenicity (Three-class) |
Non-required
|
