| Smiles |
O=C2(OC(C1(OC(C)(C)CC1))(C)C%11(C2%10(C(C9(C(C8(C(C(C(OC4(OCC(OC3(OC(C(O)C(C3O)O)CO))C(C4OC7(OC(C(OC5(OC(C(O)C(C5O)OC6(OC(C(O)C(C6O)OC)CO))CO))C(C7O)O)C))O))CC8)(C)C)CC9)(C))=CC%10O))(CC%11)C))(O))
|
| CAS number |
136005-72-6
|
| Polar Surface Area |
440,51
|
| calculated LogS |
-4,306
|
| Molweight |
1281,39
|
| calculated LogP |
-4,0407
|
| H-Acceptors |
29
|
| H-Donors |
15
|
| Ro5 violations |
3
|
| Druglikeness |
-9,8518
|
| DrugScore |
0,2083733
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0369
|
| Rat Acute Toxicity |
4,4893
|
| Acute Oral Toxicity |
I
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,2836
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition2 |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,9453
|
| 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 |
136005-72-6
|
