| Smiles |
O=[N+]([O-])C1(C(NC(=O)OC)C(OC(C1)OC4(C(=CC2(C=C(C(C)CC23(OC(=O)C(=C3O)C(C8(C(C(=CC4)C)C=CC9(C(OC5(OC(C(O)C(C5)OC7(OC(C(OC6(OC(C(OC)C(C6)O)C))C(C7)O)C))C))C(C)CC(C89)C))(C))=O))CO))C))C)(C)
|
| CAS number |
78798-30-8
|
| Polar Surface Area |
311,74
|
| calculated LogS |
-8,352
|
| Molweight |
1187,38
|
| calculated LogP |
4,0008
|
| H-Acceptors |
23
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-11,785
|
| DrugScore |
0,1118712
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1266
|
| Rat Acute Toxicity |
2,7978
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,3949
|
| 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 |
0,6883
|
| 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) |
Danger
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
78798-30-8
|
