| Smiles |
S(=O)(=O)(OCC8(OC(OC7(C(O)C(OC2(OC(C(OC1(OC(C(O)C(C1O)O)CO))C(C2O)O)C))C(OC6(C(C4(C(C3(=CCC5(C(C(=O)C)C(CC5(C3CC4)(C))OC(=O)C)(C)))(C)CC6))(C)C))OC7))C(O)C(C8O)OC9(OC(C(O)C(C9O)OC)CO)))O
|
| CAS number |
139307-91-8
|
| Polar Surface Area |
459,64
|
| calculated LogS |
-3,134
|
| Molweight |
1275,37
|
| calculated LogP |
-4,4036
|
| H-Acceptors |
30
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
-5,5012
|
| DrugScore |
0,1405255
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,2475
|
| Rat Acute Toxicity |
2,7518
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,2039
|
| 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 |
0,7011
|
| 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 |
139307-91-8
|
