| Smiles |
O1(C(O)(C(O)C(O)C(C1CC(O)CCCCCCCC23(OC(CC(C2)C)(C)C(O3)CC(C)C))O)CC(O)C(C=CC(O)CCC(O)C(O)C4(OC(C(O)C(C4)O)CC(O)C(O)CC5(OC(C(O)C(C5O)O)CC(O)C=CC=CCC(O)C(O)C(O)CC=CC(=C)CCC(O)C(O)C(O)C(CC9(OC(C=CC(O)C(O)CC7(OC8(C(CCC6(OC(CN)CC6O))OC(C7)C8)))C(O)C(C9O)O))C))
|
| CAS number |
77734-91-9
|
| Polar Surface Area |
695,76
|
| calculated LogS |
-9,995
|
| Molweight |
1955,36
|
| calculated LogP |
-0,4619
|
| H-Acceptors |
39
|
| H-Donors |
30
|
| Ro5 violations |
3
|
| Druglikeness |
-7,9271
|
| DrugScore |
0,1256201
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,1949
|
| Rat Acute Toxicity |
3,0212
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,227
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Inhibitor
|
| P-glycoprotein Inhibitor2 |
Non-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 |
0,5995
|
| 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 |
77734-91-9
|
