| Smiles |
ClC=C(CN(C(=O)CCC=CCC(OC)CCCCCCC)C)CC(OC)=CC(=O)N1(C(=O)C=C(C1CO)OC)
|
| CAS number |
280114-14-9
|
| Polar Surface Area |
105,61
|
| calculated LogS |
-3,987
|
| Molweight |
583,163
|
| calculated LogP |
5,5243
|
| H-Acceptors |
9
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-17,335
|
| DrugScore |
0,0579611
|
| Mutagenic |
low
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
low
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
1,3224
|
| Rat Acute Toxicity |
2,5477
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,8119
|
| P-glycoprotein Substrate |
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 |
0,4323
|
| 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 |
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 |
280114-14-9
|
