| PUBCHEM ID |
121225722
|
| UNII |
UQF59X9H11
|
| Preferred Term |
DISODIUM 4-((6-AMINO-1-HYDROXY-3-SULFO-2-NAPHTHYL)AZO)-3-HYDROXY-7-NITRO-1-NAPHTHALENESULFONATE
|
| CAS |
1407097-18-0
|
| INCHIKEY |
AHVMGNOEXVJLBW-VPMNAVQSSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(cc1cc2S(O)(=O)=O)ccc1c(O)c2N/N=C(/c(ccc([N@H+]([O-])O)c1)c1C(S(O)(=O)=O)=C1)\C1=O
|
| Total Surface Area |
352,72
|
| Relative PSA |
0,54284
|
| TPSA |
254,95
|
| cLogS |
-2,485
|
| MW |
536,497
|
| cLogP |
0,0624
|
| H-Acceptors |
14
|
| H-Donors |
7
|
| Ro5 violations |
3
|
| Druglikeness |
-1,4977
|
| DrugScore |
8,52898361339313E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2255
|
| 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 |
Inhibitor
|
| CYP450 2C9 Inhibitor |
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 |
1,2309
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2292
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,2672
|
| Carcinogenicity (Three-class) |
Non-required
|
