| Smiles |
O4(C3(=C(O)C(OC2(=CC(O)=C(OC1(=C(O)C=C(O)C=C1O))C(=C2)O))=C(O)C=C3C=7(C4=C(O)C(OC6(=CC(O)=C(OC5(=C(O)C=C(O)C=C5O))C(=C6)O))=C(O)C=7)))
|
| CAS number |
370553-49-4
|
| Polar Surface Area |
333,28
|
| calculated LogS |
-9,32
|
| Molweight |
760,568
|
| calculated LogP |
4,1707
|
| H-Acceptors |
19
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-2,0638
|
| DrugScore |
0,1245261
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
-0,1817
|
| Rat Acute Toxicity |
2,1881
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4681
|
| P-glycoprotein Substrate |
Non-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 |
1,3046
|
| AMES Toxicity |
AMES toxic
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
Inhibitor
|
| CYP450 2D6 Substrate |
Non-substrate
|
| Biodegradation |
Not ready biodegradable
|
| Carcinogens |
Non-carcinogens
|
| Blood-Brain Barrier |
BBB+
|
| CYP Inhibitory Promiscuity |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Warning
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
370553-49-4
|
