| Smiles |
O=C1(OC(CC(OC(=O)C)CC(=C)C)(C)C%11(C19(C(C8(=CCC%10(C(C(OC2(OC(C(O)C(C2OC6(OC(C(OC5(OCC(OC3(OCC(O)C(C3O)OC4(OC(C(O)C(C4O)OC)CO)))C(C5O)O))C(C6O)O)C))OC7(OC(C(O)C(C7O)OC)CO))CO))CCC%10(C8CC9)(C))(C)C)))(CC%11)C)))
|
| CAS number |
78244-70-9
|
| Polar Surface Area |
465,04
|
| calculated LogS |
-5,394
|
| Molweight |
1437,57
|
| calculated LogP |
-1,9873
|
| H-Acceptors |
32
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-12,108
|
| DrugScore |
0,10516
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9019
|
| Rat Acute Toxicity |
3,8978
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,2837
|
| 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 |
Inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,9563
|
| 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 |
78244-70-9
|
