| Smiles |
[Br]C3(=C(OC(=O)C)C(OC2(=CC(OC(=O)C)=C(OC1(=CC(OC(=O)C)=CC(=C1)OC(=O)C))C(=C2)OC(=O)C))=C(OC(=O)C)C=C3OC(=O)C)
|
| CAS number |
94513-66-3
|
| Polar Surface Area |
202,56
|
| calculated LogS |
-9,144
|
| Molweight |
747,454
|
| calculated LogP |
5,0829
|
| H-Acceptors |
16
|
| H-Donors |
0
|
| Ro5 violations |
3
|
| Druglikeness |
-3,8922
|
| DrugScore |
0,1004524
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
-0,4685
|
| Rat Acute Toxicity |
2,5532
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
0,9767
|
| P-glycoprotein Substrate |
Non-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 |
1,4688
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
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 |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Danger
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
94513-66-3
|
