| Smiles |
O=C1(C=CC(=O)C(O)C(=CC(CC=CC3(C12(C(=O)NC(C2C(C)C4(C3O4)(C))CC=6(C5(=C(C=CC=C5)NC=6)))))C)C)
|
| CAS number |
50335-03-0
|
| Polar Surface Area |
111,79
|
| calculated LogS |
-5,131
|
| Molweight |
528,647
|
| calculated LogP |
3,5515
|
| H-Acceptors |
7
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
4,736
|
| DrugScore |
0,2992694
|
| Mutagenic |
none
|
| Tumorigenic |
low
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
0,953
|
| Rat Acute Toxicity |
3,1526
|
| Acute Oral Toxicity |
II
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,8563
|
| 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 |
0,59
|
| 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 |
High CYP Inhibitory Promiscuity
|
| Honey Bee Toxicity |
Low HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Danger
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
50335-03-0
|
