| Smiles |
O=C1(C6(=C(C(=O)C=5(C1=C(O)C2(=C(C(C(=O)OC)C(O)(CC)CC2OC4(OC(C(OC3(OC(C(O)C(C3)O)C))C(C4)N(C)C)C))C=5)))C(O)=CC=C6O))
|
| CAS number |
63710-09-8
|
| Polar Surface Area |
221,98
|
| calculated LogS |
-5,179
|
| Molweight |
715,746
|
| calculated LogP |
2,2616
|
| H-Acceptors |
15
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
5,4021
|
| DrugScore |
0,2259529
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0023
|
| Rat Acute Toxicity |
3,3508
|
| Acute Oral Toxicity |
II
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,1175
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
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 |
0,6894
|
| AMES Toxicity |
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 |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA-
|
| Structure |
63710-09-8
|
