| PUBCHEM ID |
101827039
|
| UNII |
3A5G3JY2K4
|
| Preferred Term |
TETRASODIUM 6,13-DICHLORO-3,10-BIS((4-((4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO)-3-SULFOPHENYL)AMINO)-4,11-TRIPHENODIOXAZINEDISULFONATE
|
| CAS |
172776-95-3
|
| INCHIKEY |
GHUJUHMYIWLUFN-UHFFFAOYSA-J
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OS(c(cc(cc1)Nc(ccc(N=C2C(Cl)=C3Oc(c(S(O)(=O)=O)c(cc4)Nc(cc5)cc(S(O)(=O)=O)c5Nc5nc(Cl)nc(Cl)n5)c4N=C33)c4OC2=C3Cl)c4S(O)(=O)=O)c1Nc1nc(Cl)nc(Cl)n1)(=O)=O
|
| Total Surface Area |
713,98
|
| Relative PSA |
0,45015
|
| TPSA |
419,64
|
| cLogS |
-7,464
|
| MW |
1183,59
|
| cLogP |
1,4902
|
| H-Acceptors |
26
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-4,1874
|
| DrugScore |
2,33054853130752E-02
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,4841
|
| 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 |
1,3332
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5031
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1633
|
| Carcinogenicity (Three-class) |
Non-required
|
