| Smiles |
O=C1(OC7(=C6(C(C(=O)OC5(=C6(C1=C(O)C=4(C5(=C(OC2(OC(C(O)C(C2OC3(OC(C(O)C(C3N)OC)C))(O)C)C))C=CC=4)))))=C(C)C=C7)))
|
| CAS number |
97068-30-9
|
| Polar Surface Area |
205,69
|
| calculated LogS |
-6,741
|
| Molweight |
653,635
|
| calculated LogP |
1,8622
|
| H-Acceptors |
14
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
3,369
|
| DrugScore |
0,1886636
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0014
|
| Rat Acute Toxicity |
2,2177
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,2124
|
| 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 |
0,6013
|
| AMES Toxicity |
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 |
97068-30-9
|
