| Smiles |
S(=O)(=O)(OCC7(OC(OC1(C(OCC(C1O)O)OC6(C(C4(C(C3(=CCC25(C(=O)OC(C2C(CC5(C3CC4)(C))=O)(CCCC(=C)C)C)))(C)CC6))(C)C)))C(O)C(C7O)OC9(OC(C(OC8(OC(C(O)C(C8O)OC)COS(=O)(=O)O))C(C9O)O)C)))O
|
| CAS number |
87081-42-3
|
| Polar Surface Area |
432,24
|
| calculated LogS |
-3,086
|
| Molweight |
1245,36
|
| calculated LogP |
-2,7438
|
| H-Acceptors |
28
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
-17,317
|
| DrugScore |
0,2339133
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1061
|
| Rat Acute Toxicity |
2,7543
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0729
|
| P-glycoprotein Substrate |
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 |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,7334
|
| 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 |
87081-42-3
|
