| Smiles |
O=C1(OC(CCCC(C)C)(C)C%11(C1%10(C(C9(C(C8(C(C(C(OC4(OCC(OC2(OC(C(O)C(C2O)OC3(OC(C(O)C(C3O)O)CO))CO))C(C4OC7(OC(C(OC5(OC(C(O)C(C5O)OC6(OC(C(O)C(C6O)OC)CO))CO))C(C7O)O)C))O))CC8)(C)C)CC9)(C))=CC%10))(CC%11=O)C)))
|
| CAS number |
872131-52-7
|
| Polar Surface Area |
487,04
|
| calculated LogS |
-4,875
|
| Molweight |
1411,54
|
| calculated LogP |
-3,391
|
| H-Acceptors |
32
|
| H-Donors |
16
|
| Ro5 violations |
3
|
| Druglikeness |
-9,7074
|
| DrugScore |
0,1913945
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9198
|
| Rat Acute Toxicity |
3,7982
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,3057
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,9345
|
| 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 |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
872131-52-7
|
