| Smiles |
O(C6(=C(O)C=C(OC1(=C(O)C(O)=C(O)C=C1OC5(=C(O)C=C(OC2(=C(O)C(O)=C(O)C=C2OC4(=C(O)C=C(OC3(=C(O)C=C(O)C=C3O))C=C4O)))C=C5O)))C=C6O))C%11(=C(OC%10(=CC(O)=C(OC9(=C(OC8(=CC(O)=C(OC7(=CC(O)=C(O)C(=C7)O))C(=C8)O))C(O)=C(O)C(=C9)O))C(=C%10)O))C(O)=C(O)C(=C%11)O)
|
| CAS number |
138530-43-5
|
| Polar Surface Area |
658,74
|
| calculated LogS |
-16,298
|
| Molweight |
1447,05
|
| calculated LogP |
5,936
|
| H-Acceptors |
38
|
| H-Donors |
28
|
| Ro5 violations |
4
|
| Druglikeness |
-2,2054
|
| DrugScore |
0,0880609
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,1441
|
| Rat Acute Toxicity |
2,1394
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
0,0724
|
| P-glycoprotein Substrate |
Non-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 |
1,4607
|
| 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) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
138530-43-5
|
