| Smiles |
O=C1(N6(C(C(=O)N5(C(C(=O)NC(C(=O)N2(C(C(NC(C(NC1C(CC)C)=O)C(O)C)=O)CCC2))CC4(=C(C(N)C)CC(OCC=C(C)C)(C(=O)C=3(OC=CN=3))C=C4))CCC5))CCC6))
|
| CAS number |
489446-57-3
|
| Polar Surface Area |
246,81
|
| calculated LogS |
-3,841
|
| Molweight |
877,049
|
| calculated LogP |
0,5197
|
| H-Acceptors |
18
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
6,8633
|
| DrugScore |
0,2122969
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3155
|
| Rat Acute Toxicity |
2,9472
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0684
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
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 |
0,4692
|
| 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 |
489446-57-3
|
