| Smiles |
S(=O)(=O)(OC%10(C(O)C(OC3(OC(C(OC1(OC(C(O)C(C1O)OC2(OCC(O)C(C2O)OC))CO))C(C3OC4(OCC(O)C(C4O)O))O)C))C(OC9(C(C8(C(C7(C(C6(C5(C(=O)OC(C5C(C6)OC(=O)C)(C=CC=C(C)C)C)(CC7))(C))=CC8))(C)CC9))(C)C))OC%10))O
|
| CAS number |
116524-58-4
|
| Polar Surface Area |
428,41
|
| calculated LogS |
-4,154
|
| Molweight |
1309,43
|
| calculated LogP |
-1,7401
|
| H-Acceptors |
29
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
-4,2701
|
| DrugScore |
0,1291687
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2513
|
| Rat Acute Toxicity |
2,7838
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,1817
|
| 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 |
0,6889
|
| 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 |
116524-58-4
|
