| PUBCHEM ID |
112500402
|
| UNII |
JBI5Q2WCTA
|
| Preferred Term |
TETRASODIUM 8-(2-(6-AMINO-1-HYDROXY-3-SULFO-2-NAPHTHALENYL)DIAZENYL)-5-(2-(6-SULFO-4-(2-(3-SULFOPHENYL)DIAZENYL)-1-NAPHTHALENYL)DIAZENYL)-2-NAPHTHALENESULFONATE
|
| CAS |
6545-49-9
|
| INCHIKEY |
DPVNBQPRJSHQSO-WMNBKARMSA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(cc1)cc(C=C(/C2=N\Nc(c3cc(S(O)(=O)=O)ccc33)ccc3/N=N/c(c(c3c4)ccc4S(O)(=O)=O)ccc3/N=N/c3cc(S(O)(=O)=O)ccc3)S(O)(=O)=O)c1/C2=O
|
| Total Surface Area |
579,41
|
| Relative PSA |
0,4557
|
| TPSA |
367,92
|
| cLogS |
-7,489
|
| MW |
891,895
|
| cLogP |
1,9591
|
| H-Acceptors |
20
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-8,8483
|
| DrugScore |
1,71993567953572E-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 |
0,1726
|
| 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 |
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 |
1,3151
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0846
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,9571
|
| Carcinogenicity (Three-class) |
Non-required
|
