| Smiles |
O=C8(OC1(C(OC2(CC3(OC4(CC3(OC2(C1C)))(OC5(C(CC7(OC5(C4))(OC6(C(OC(C6)C(O)CC(O)CO)C(C7)C)))C)))))CC%15(OC(CCC%14(OC(CCC%11%13(OC%10(C9(OC(C8)CCC9OC%12(C%10OC(C%11)C%12O%13)))))CC%14=C))CC(C%15=C)C)))
|
| CAS number |
103614-76-2
|
| Polar Surface Area |
216,21
|
| calculated LogS |
-9,85
|
| Molweight |
1111,32
|
| calculated LogP |
2,2476
|
| H-Acceptors |
19
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-9,0453
|
| DrugScore |
0,0733733
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,9378
|
| Rat Acute Toxicity |
3,2478
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,1252
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-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 |
0,7489
|
| 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 |
103614-76-2
|
