| Smiles |
O=C2(OC(C(C(O)CC(O)C(C(OC)CC1(OC(C=CC1)CC(O)CC=C(C=CC(=O)OC(C(C(CC(C(C(CC3(OC(CC(C(C=C(C=C2)C)O)O)C=CC3))OC)C)O)O)C)C(C(O)C(CCC4(OC(CC(C4)OC)C))C)C)C))C)C)C(C(O)C(CCC5(OC(CC(C5)OC)C))C)C)
|
| CAS number |
139178-93-1
|
| Polar Surface Area |
308,51
|
| calculated LogS |
-10,969
|
| Molweight |
1405,89
|
| calculated LogP |
9,5096
|
| H-Acceptors |
21
|
| H-Donors |
9
|
| Ro5 violations |
4
|
| Druglikeness |
-0,23705
|
| DrugScore |
0,0912774
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0683
|
| Rat Acute Toxicity |
2,9676
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,1836
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
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 |
1,2027
|
| 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 |
139178-93-1
|
