| Smiles |
[Br]C7(=CC=C(C(C1(NC(=O)C(NC(=O)C(NC(=O)C2(NC(=O)C(NC(=O)CC(NC(=O)C(NC(C(NC(C(NC(C(NC(CCCC(NC(C(CNC1=O)O)=O)C(=O)O)=O)CC4(=CN(C2)C=N4(C3(OCC(O)C(C3O)O))))=O)C(O)C)=O)CO)=O)CC5(=CC=CC=C5))C(O)C=CC(=CC6(=CC=CC=C6))C)CO))CC(=O)N)C(O)C(=O)N))C)C=C7)
|
| CAS number |
161017-21-6
|
| Polar Surface Area |
673,84
|
| calculated LogS |
-4,981
|
| Molweight |
1719,59
|
| calculated LogP |
-8,6793
|
| H-Acceptors |
42
|
| H-Donors |
24
|
| Ro5 violations |
3
|
| Druglikeness |
-12,36
|
| DrugScore |
0,1504756
|
| Mutagenic |
low
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2826
|
| Rat Acute Toxicity |
2,5634
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0469
|
| 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 |
0,5298
|
| 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 |
Low CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA-
|
| Structure |
161017-21-6
|
