| Smiles |
O=C2(C1(=C(C(O)=C(O)C=C1OC=C2C5(=C(C=4(OC3(=C(C(=C(O)C(=C3)O)C(=O)O)C(C=4C=C5C(=O)C)=O)))C(=O)C))C(=O)O))
|
| CAS number |
133293-89-7
|
| Polar Surface Area |
242,26
|
| calculated LogS |
-7,136
|
| Molweight |
576,421
|
| calculated LogP |
1,7011
|
| H-Acceptors |
14
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-0,12022
|
| DrugScore |
0,2565241
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,8103
|
| Rat Acute Toxicity |
2,6058
|
| Acute Oral Toxicity |
II
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,1608
|
| 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 |
0,5982
|
| 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 |
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 |
133293-89-7
|
