| Smiles |
O=C(NCCCO)C=CNC(=O)C%11(OC(C=C(C(O)C(O)CC1(OC(C(O)C(C1O)O)C(O)C(O)C(O)C(O)C(O)CCCCCC(CC2(OC3(CC(CC2(O3)C)C)(CCCCCCCC(O)CC4(OC(O)(C(O)C(C4O)O)CC(O)C(C=CC(O)CCC(O)C(O)C5(OC(C(O)C(C5)O)CC(O)C(O)CC6(OC(C(O)C(C6O)O)CC(O)C=CC=CCC(O)C(O)C(O)CC=CC(=C)CCC(O)C(O)C(
|
| CAS number |
96411-44-8
|
| Polar Surface Area |
994,95
|
| calculated LogS |
-11,698
|
| Molweight |
2662,14
|
| calculated LogP |
-4,0498
|
| H-Acceptors |
56
|
| H-Donors |
43
|
| Ro5 violations |
3
|
| Druglikeness |
-7,5835
|
| DrugScore |
0,1001682
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,3028
|
| Rat Acute Toxicity |
2,8536
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
-0,0789
|
| 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 |
Non-inhibitor
|
| CYP450 2C9 Substrate |
Non-substrate
|
| Tetrahymena Pyriformis Toxicity |
High TPT
|
| Tetrahymena Pyriformis Toxicity2 |
0,442
|
| 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 |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA-
|
| Structure |
96411-44-8
|
