| Smiles |
O=C7(C5(=C(O)C4(=C3(OC8(OC1(OC(C(O)(C(O)C)C(C1)O)C))(C2(OC2)(C9(C(OC)OC)(OC(C3=C(C)C=C4C(=C5C(OC6(OC(C(OC(=O)C)C(C6)(O)C)C))CC7O)OC)C8O9)))))))
|
| CAS number |
81781-28-4
|
| Polar Surface Area |
269,58
|
| calculated LogS |
-5,109
|
| Molweight |
878,871
|
| calculated LogP |
0,0269
|
| H-Acceptors |
20
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-3,9373
|
| DrugScore |
0,0326481
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,7989
|
| Rat Acute Toxicity |
3,2849
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,0924
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,9991
|
| 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 |
81781-28-4
|
