| PUBCHEM ID |
117587631
|
| UNII |
BST7T257DN
|
| Preferred Term |
DIRECT GREEN 10
|
| CAS |
6360-61-8
|
| INCHIKEY |
NZFPRFFQXUVQMT-PKYWJZBNSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
Nc(c(C(/C1=N/Nc(cc2)ccc2-c(cc2)ccc2NN=C(C=C2)C=CC2=O)=O)c(cc2S(O)(=O)=O)C/C1S(O)(=O)=O)c2/N=N/c(cccc1)c1Cl
|
| Total Surface Area |
524,43
|
| Relative PSA |
0,3693
|
| TPSA |
259,16
|
| cLogS |
-7,986
|
| MW |
758,191
|
| cLogP |
5,7647
|
| H-Acceptors |
15
|
| H-Donors |
5
|
| Ro5 violations |
3
|
| Druglikeness |
-14,395
|
| DrugScore |
1,16687170945098E-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 |
0,3268
|
| 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 |
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 |
1,2114
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,332
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1856
|
| Carcinogenicity (Three-class) |
Non-required
|
