| Smiles |
O=C(O)C1(OC(C(NC(=O)C)C(C1)O)C(O)C(O)COC4(C(OC2(OC(C(O)C(C2NC(=O)C)OC3(OC(C(O)C(C3O)O)CO))CO))C(OC(C4O)OC5(C(O)C(O)C(OCC(NC(=O)CCCCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)OC5CO))CO))(O)
|
| CAS number |
37758-47-7
|
| Polar Surface Area |
540,58
|
| calculated LogS |
-7,276
|
| Molweight |
1546,83
|
| calculated LogP |
1,8465
|
| H-Acceptors |
34
|
| H-Donors |
20
|
| Ro5 violations |
3
|
| Druglikeness |
-38,521
|
| DrugScore |
0,1338438
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,542
|
| Rat Acute Toxicity |
2,5062
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,117
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,5481
|
| 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 |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA-
|
| Structure |
37758-47-7
|
