| Smiles |
[Br]C=3(C(O)=C2(C(=O)C=1(C(O)=C([Br])C(CC(OS(=O)(=O)O)CCC)=C6(C=1C5(=C2C(C=3O)=C4(C(O)=C([Br])C(O)=C8(C4=C5C7(=C(C(O)=C(C(=C67)CC(OS(=O)(=O)O)CCC)[Br])C8=O))))))))
|
| CAS number |
137490-24-5
|
| Polar Surface Area |
299,48
|
| calculated LogS |
-12,77
|
| Molweight |
1124,37
|
| calculated LogP |
7,1446
|
| H-Acceptors |
16
|
| H-Donors |
8
|
| Ro5 violations |
4
|
| Druglikeness |
-3,8329
|
| DrugScore |
0,0254104
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9367
|
| Rat Acute Toxicity |
2,4844
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4376
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,8911
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Not ready biodegradable
|
| Carcinogens |
Carcinogens
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
137490-24-5
|
