| Smiles |
O=C1(NC(=O)C(CC(=O)C=CCC(O)CC(=O)OC(C(C(CC=CC3(=NC(C2(=NC1=CO2))=CO3))OC)C)CC(OC)C(CCC(OC(=O)C(OC)COC)C(C(OC(=O)C)C(C=CNCC=O)C)C)C)C)
|
| CAS number |
168301-18-6
|
| Polar Surface Area |
280,45
|
| calculated LogS |
-6,993
|
| Molweight |
1001,13
|
| calculated LogP |
3,4623
|
| H-Acceptors |
21
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
0,70051
|
| DrugScore |
0,170732
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
1,543
|
| Rat Acute Toxicity |
2,4828
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,4684
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor |
Non-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 |
0,4821
|
| 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 |
168301-18-6
|
