| Smiles |
O5(C4(C=CC%13(OC1(C(OC2(C(O)C3(OC(C=CC(O)CO)C=CCC3(OC2(C1)))))C=CC%13(OC4CC=CCC6(C5CC(O)C7(OC8(CC(CC%11(C(OC8(CC7(O6)))CC%12(OC%10(C(OC9(OCC(C9)O)(C(C%10C)C))C(C(C%12(O%11))C)O))))C))(C)))))))
|
| CAS number |
11050-21-8
|
| Polar Surface Area |
241,37
|
| calculated LogS |
-8,254
|
| Molweight |
1111,32
|
| calculated LogP |
0,8336
|
| H-Acceptors |
19
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-0,70758
|
| DrugScore |
0,1712438
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3572
|
| Rat Acute Toxicity |
3,5611
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0915
|
| 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 |
0,8336
|
| AMES Toxicity |
Non 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 |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
11050-21-8
|
