| PUBCHEM ID |
112500399
|
| UNII |
021V7741WD
|
| Preferred Term |
DIRECT BLUE 186 FREE ACID
|
| CAS |
25255-03-2
|
| INCHIKEY |
AQPNURUKCOJEGI-PEKBXLOJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(cc1)cc(C=C(/C2=N/Nc(c3cc(S(O)(=O)=O)ccc33)ccc3/N=N/c(c3ccccc33)ccc3/N=N/c3cc(S(O)(=O)=O)ccc3)S(O)(=O)=O)c1/C2=O
|
| Total Surface Area |
544,48
|
| Relative PSA |
0,40839
|
| TPSA |
305,17
|
| cLogS |
-8,883
|
| MW |
811,832
|
| cLogP |
4,1884
|
| H-Acceptors |
17
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-10,311
|
| DrugScore |
1,43097553785001E-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 |
0,1726
|
| 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 |
Plasma membrane
|
| 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 |
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 |
AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3151
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,0846
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,9571
|
| Carcinogenicity (Three-class) |
Non-required
|
