| PUBCHEM ID |
112500430
|
| UNII |
2I1C40HZM3
|
| Preferred Term |
DIRECT RED 75 TETRASODIUM
|
| CAS |
29269-21-4
|
| INCHIKEY |
SIPPGDIWSFBBGL-RRJGSHPESA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N=C(C=CC1=CC(S(O)(=O)=O)=C2)C(NNc(cc3)cc(S(O)(=O)=O)c3NC(Nc(ccc(NNC(C(C=CC3=CC(S(O)(=O)=O)=C4)=N)=C3C4=O)c3)c3S(O)(=O)=O)=O)=C1C2=O
|
| Total Surface Area |
579,05
|
| Relative PSA |
0,52811
|
| TPSA |
422,09
|
| cLogS |
0,076
|
| MW |
902,874
|
| cLogP |
-3,9962
|
| H-Acceptors |
23
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
0,86807
|
| DrugScore |
0,123289304987574
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0678
|
| 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 |
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 |
1,3846
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,336
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3925
|
| Carcinogenicity (Three-class) |
Non-required
|
