| Smiles |
O=C(OC2(C(OC(COC(=O)C1(=CC=CC=C1))C(C2OC(=O)C3(=CC=CC=C3))OC(=O)C4(=CC=CC=C4))OC6(C(OC(=O)C5(=CC=CC=C5))C(OC(C6OC(=O)C7(=CC=CC=C7))COC(=O)C8(=CC=CC=C8))OC)))C9(=CC=CC=C9)
|
| CAS number |
98056-61-2
|
| Polar Surface Area |
221,02
|
| calculated LogS |
-10,637
|
| Molweight |
1085,08
|
| calculated LogP |
9,4688
|
| H-Acceptors |
18
|
| H-Donors |
0
|
| Ro5 violations |
3
|
| Druglikeness |
-2,9045
|
| DrugScore |
0,0400718
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,4493
|
| Rat Acute Toxicity |
1,8791
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
0,6375
|
| P-glycoprotein Substrate |
Non-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 |
0,4791
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Non-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 |
98056-61-2
|
