| Smiles |
O=C(O)C1(OC(C(N)C(C1)O)C(O)C(O)CO)(OC6(C(OC2(OC(C(O)C(C2NC(=O)C)OC3(OC(C(O)C(C3O)OC4(OC(C(N)C(C4)O)C(O)C(OC5(OC(C(N)C(C5)O)C(O)C(O)CO)(C(=O)O))O)(C(=O)O))CO))CO))C(OC(C6O)OC7(C(O)C(O)C(OC(C(O)C=CCCCCCCCCCCCCC)CNC(=O)CCCCCCCCCCCCCCCCC)OC7CO))CO))
|
| CAS number |
59247-13-1
|
| Polar Surface Area |
822,44
|
| calculated LogS |
-6,299
|
| Molweight |
1989,21
|
| calculated LogP |
-10,942
|
| H-Acceptors |
49
|
| H-Donors |
30
|
| Ro5 violations |
3
|
| Druglikeness |
-32,768
|
| DrugScore |
0,1517917
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,6072
|
| Rat Acute Toxicity |
2,5661
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,1695
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-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 |
0,4408
|
| 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 |
59247-13-1
|
