| Smiles |
S(=O)(=O)(OC(C(O)C(O)C(CC(O)C=CC(O)C(O)CC(O)CCCC3(OC1(OC(CCC1)CC(O)C(O)C(CC(O)C(O)C2(OC(O)(C(O)C(C2)O)CNC(=O)CC(O)C(O)C(O)CC(OS(=O)(=O)O)CC(CCCCC)C))C)(CC(C3)C)))C)CCC(O)CC(O)C(O)C(O)C(O)C=CC(CC(O)CC(O)C=CC(O)CC(=CC(O)CC=CC=C(C(O)CC=CC(O)CC(O)CC5(OC(C(=O)
|
| CAS number |
783322-76-9
|
| Polar Surface Area |
1013,9
|
| calculated LogS |
-10,209
|
| Molweight |
2699,25
|
| calculated LogP |
0,2747
|
| H-Acceptors |
55
|
| H-Donors |
41
|
| Ro5 violations |
3
|
| Druglikeness |
-3,3911
|
| DrugScore |
0,1292033
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,401
|
| Rat Acute Toxicity |
2,5733
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0872
|
| 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 |
0,5031
|
| 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 |
783322-76-9
|
