| Smiles |
O=C(OC1(=C(O)C(O)=CC(=C1)C(=O)OC3(C(OC(=O)C2(=CC(O)=C(O)C(=C2)O))C(OC(C3OC(=O)C4(=CC(O)=C(O)C(=C4)O))COC(=O)C5(=CC(O)=C(O)C(=C5)O))OC(=O)C6(=CC(O)=C(O)C(=C6)O))))C7(=CC(O)=C(O)C(=C7)O)
|
| CAS number |
99877-82-4
|
| Polar Surface Area |
510,94
|
| calculated LogS |
-4,087
|
| Molweight |
1092,78
|
| calculated LogP |
2,5748
|
| H-Acceptors |
30
|
| H-Donors |
17
|
| Ro5 violations |
3
|
| Druglikeness |
-0,25527
|
| DrugScore |
0,2954428
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,3433
|
| Rat Acute Toxicity |
2,8451
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,5874
|
| 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 |
0,6541
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Non-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 |
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 |
99877-82-4
|
