| Smiles |
O5(C4(C=CC%13(OC1(C(OC2(C(O)C3(OC(C=CC=C)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(OCCC9)(C(C%10C)C))C(C(C%12(O%11))C)O))))C))(C)))))))
|
| CAS number |
123676-76-6
|
| Polar Surface Area |
180,68
|
| calculated LogS |
-9,498
|
| Molweight |
1061,31
|
| calculated LogP |
3,4487
|
| H-Acceptors |
16
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-7,1537
|
| DrugScore |
0,069331
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9462
|
| Rat Acute Toxicity |
3,036
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
0,9468
|
| 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 |
0,9862
|
| 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 |
123676-76-6
|
