| Smiles |
O=C6(OC(C(NC(=O)C1(=C(N)C(=O)C(C)=C5(C1=NC2(=C(C(=CC=C2C(=O)NC3(C(=O)NC(C(=O)N4(C(C(=O)N(C)CC(N(C(C(OC3C)=O)C(C)C)C)=O)CCC4))C(C)C))C)O5))))C(=O)NC(C(=O)N7(CCCC7(C(N(CC(N(C6C(C)C)C)=O)C)=O)))C(C)C)C)
|
| CAS number |
50-76-0
|
| Polar Surface Area |
355,54
|
| calculated LogS |
-4,323
|
| Molweight |
1255,43
|
| calculated LogP |
-0,9435
|
| H-Acceptors |
28
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
6,3888
|
| DrugScore |
0,4149231
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1514
|
| Rat Acute Toxicity |
4,3767
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4966
|
| 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 |
0,4739
|
| 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 |
50-76-0
|
