| Smiles |
O=C5(C24(C1(OC1CC2C(C3(OC(C)(C)CC3O)(OC4))C)(C6(CCC7(C(C6(C5)(O))(CC=8(N=C9(CC%10(CCC%11(C(C%10(CC9(=NC=8(C7)))(C))CC(O)C%13(C%11C=C%14(OC%12(OC(CO)(C)CC%12O)(C(C%13%14(O))C)))(C))))))C)))))
|
| CAS number |
116229-58-4
|
| Polar Surface Area |
213,68
|
| calculated LogS |
-7,278
|
| Molweight |
943,184
|
| calculated LogP |
2,9171
|
| H-Acceptors |
14
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-7,0908
|
| DrugScore |
0,0778745
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,0766
|
| Rat Acute Toxicity |
2,9159
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,6329
|
| 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 |
0,8092
|
| 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 |
116229-58-4
|
