| PUBCHEM ID |
119026187
|
| UNII |
4C6I36MX0W
|
| Preferred Term |
4-AMINO-1,2'-AZONAPHTHALENE
|
| CAS |
63041-98-5
|
| INCHIKEY |
YRMYANDOIBXVFT-GHVJWSGMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(c1ccccc11)ccc1/N=N/c1cc2ccccc2cc1
|
| Total Surface Area |
233,76
|
| Relative PSA |
0,1638
|
| TPSA |
50,74
|
| cLogS |
-7,396
|
| MW |
297,36
|
| cLogP |
5,5733
|
| H-Acceptors |
3
|
| H-Donors |
1
|
| Ro5 violations |
1
|
| Druglikeness |
-5,855
|
| DrugScore |
3,83007021594477E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,5729
|
| 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 |
Lysosome
|
| 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 |
Inhibitor
|
| CYP450 3A4 Inhibitor |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
0,7725
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,0617
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6505
|
| Carcinogenicity (Three-class) |
Warning
|
