| Smiles |
S(=O)(=O)(OCC7(OC(OC6(C(O)C(OC1(OC(C(O)C(C1O)O)C))C(OC5(C(C3(C(C2(=CCC4(C(C(=O)C)C(CC4(C2CC3)(C))OC(=O)C)(C)))(C)CC5))(C)C))OC6))C(O)C(C7O)OC8(OC(C(O)C(C8O)OC)CO)))O
|
| CAS number |
139307-92-9
|
| Polar Surface Area |
380,49
|
| calculated LogS |
-3,434
|
| Molweight |
1113,23
|
| calculated LogP |
-2,5665
|
| H-Acceptors |
25
|
| H-Donors |
10
|
| Ro5 violations |
3
|
| Druglikeness |
1,7395
|
| DrugScore |
0,253707
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2233
|
| Rat Acute Toxicity |
2,7364
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,1895
|
| 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 |
0,7085
|
| 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 |
139307-92-9
|
