| PUBCHEM ID |
121494091
|
| UNII |
9V35WW05U3
|
| Preferred Term |
SOLVENT BLUE 129
|
| CAS |
68155-92-0
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OS(c(cc1)cc(C(/N=C(/c2c3cccc2)\N=C3N[C@@H](c2/c3cccc2)N/C3=N\C([C@H]2C=C3)=N4)/N5)c1/C5=N/C4=C2C=C3S(O)(=O)=O)(=O)=O
|
| Total Surface Area |
441,51
|
| Relative PSA |
0,39714
|
| TPSA |
223,72
|
| cLogS |
-6,313
|
| MW |
676,693
|
| cLogP |
-1,5783
|
| H-Acceptors |
14
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
0,59369
|
| DrugScore |
0,165354631939234
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,2947
|
| 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 |
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 |
1,4584
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5876
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4996
|
| Carcinogenicity (Three-class) |
Non-required
|
