| Smiles |
S(=O)(=O)(OC9(CC2(C(C1(=CCC8(C(C(O)(CC(=O)C=C(C)C)C)CCC8(C1CC2OC3(OC(C(O)C(C3O)OC6(OCC(OC4(OC(C(O)C(C4OC5(OC(C(O)C(C5O)O)C))O)C))C(C6OC7(OC(C(O)C(C7O)O)C))O))C)))(C)))(C)CC9)))O
|
| CAS number |
84821-12-5
|
| Polar Surface Area |
424,11
|
| calculated LogS |
-4,289
|
| Molweight |
1227,37
|
| calculated LogP |
-1,9377
|
| H-Acceptors |
27
|
| H-Donors |
13
|
| Ro5 violations |
3
|
| Druglikeness |
0,64378
|
| DrugScore |
0,2073751
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,156
|
| Rat Acute Toxicity |
2,6795
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0687
|
| 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 |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,7443
|
| 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 |
84821-12-5
|
