| PUBCHEM ID |
112500396
|
| UNII |
NXI660H410
|
| Preferred Term |
DIRECT VIOLET 46
|
| CAS |
6408-21-5
|
| INCHIKEY |
VDMMGLOEDUCUEX-LHPVOXLHSA-K
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NS(c(cc1)cc(/N=N/c(c(S(O)(=O)=O)cc2cc(Nc3ccccc3)ccc22)c2O)c1O)(=O)=O
|
| Total Surface Area |
346,59
|
| Relative PSA |
0,42185
|
| TPSA |
208,5
|
| cLogS |
-5,205
|
| MW |
514,538
|
| cLogP |
2,4299
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-5,8794
|
| DrugScore |
3,30646024895535E-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 |
0,2399
|
| 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 |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
1,3878
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,1416
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,7812
|
| Carcinogenicity (Three-class) |
Non-required
|
