| Smiles |
[Br]C4(=C3(OC9(NC=8(C=7(C2(=C1(C(=C(Cl)NC1=CC=C2)C=%10(OC(C6(=C5(C9(C3=CC(=C4)CC(N)C(=O)NC(C(O5)=N6)C(C)C)(C=8(C=CC=7)))))=NC=%10(Cl)))))))))
|
| CAS number |
131703-15-6
|
| Polar Surface Area |
144,23
|
| calculated LogS |
-10,226
|
| Molweight |
744,432
|
| calculated LogP |
5,8345
|
| H-Acceptors |
10
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-2,5641
|
| DrugScore |
0,0737099
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0323
|
| Rat Acute Toxicity |
2,4366
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,6777
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,6853
|
| 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 |
Non-carcinogens
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
131703-15-6
|
