| PUBCHEM ID |
91617507
|
| UNII |
A789IY935V
|
| Preferred Term |
SODIUM 4-((3-(2,3-DIMETHYLPHENYL)DIAZENYL)-2,4-DIHYDROXYPHENYL)DIAZENYL)BENZENESULFONATE
|
| CAS |
89784-93-0
|
| INCHIKEY |
PWHBDORZBPMMKL-BAYNMDCWSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Cc1cccc(N/N=C(\C(C=C/C2=N/Nc(cc3)ccc3S(O)(=O)=O)=O)/C2=O)c1C
|
| Total Surface Area |
309,83
|
| Relative PSA |
0,36698
|
| TPSA |
145,67
|
| cLogS |
-2,242
|
| MW |
426,452
|
| cLogP |
3,8975
|
| H-Acceptors |
9
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
2,3146
|
| DrugScore |
0,249264091418116
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2387
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,2312
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2666
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,0861
|
| Carcinogenicity (Three-class) |
Non-required
|
