| Smiles |
S1(C(=NC=C1)C(=O)C(C(C3(NC(=O)C(NC(=O)C(CC=2(C=CCCC=2))NC(C(NC3=O)C(OC(C=C)(C)C)C)=O)C(O)C)(C(N)C))C)C)
|
| CAS number |
217449-22-4
|
| Polar Surface Area |
230,08
|
| calculated LogS |
-4,342
|
| Molweight |
686,872
|
| calculated LogP |
0,0433
|
| H-Acceptors |
13
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-9,1609
|
| DrugScore |
0,1087139
|
| Mutagenic |
none
|
| Tumorigenic |
high
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2712
|
| Rat Acute Toxicity |
2,6227
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,2172
|
| 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 |
0,4298
|
| 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 |
217449-22-4
|
