| Smiles |
S(=O)(=O)(OC5(C(O)CC(C(O)CCC(O)CC(=O)CC(O)CC(OC1(OC(C(O)C(C1O)O)COC2(OC(C(O)C(C2O)O)CO)))CCCC3(OC3CCC(CCCCCCCC=CCCC=CC(=C)CC=CCC4(OC(CC(=C)CC=C)CC4O))C))OC5CC(O)C))O
|
| CAS number |
259867-57-7
|
| Polar Surface Area |
419,95
|
| calculated LogS |
-8,058
|
| Molweight |
1363,69
|
| calculated LogP |
5,5765
|
| H-Acceptors |
25
|
| H-Donors |
14
|
| Ro5 violations |
4
|
| Druglikeness |
-18,857
|
| DrugScore |
0,07104
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3111
|
| Rat Acute Toxicity |
2,6366
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,3704
|
| 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 |
0,7023
|
| 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 |
259867-57-7
|
