| Smiles |
O=C1(C(C(C(C)=CC1)CC(OC(=O)C)C(=CC(OC(=O)C)CC=C(CCC2(C(OC(=O)C)(CCC(C2(C)C)OC3(OC(C(O)C(C3O)O)COC(=O)C))C))C)C)(C)C)
|
| CAS number |
114944-02-4
|
| Polar Surface Area |
201,42
|
| calculated LogS |
-6,203
|
| Molweight |
821,01
|
| calculated LogP |
6,2273
|
| H-Acceptors |
14
|
| H-Donors |
3
|
| Ro5 violations |
3
|
| Druglikeness |
-2,8323
|
| DrugScore |
0,081352
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9097
|
| Rat Acute Toxicity |
2,5267
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,0424
|
| 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 |
1,2959
|
| 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 |
114944-02-4
|
