| Smiles |
ClC1(C(=C)C4(OC2(C1OC(=O)C2C)(C(OC(=O)C)C5(C(C(OC(=O)C3(=CC=CC=C3))CC(C5(C(C4)OC(=O)C)(C))OC(=O)C)C)))(O))
|
| CAS number |
90043-00-8
|
| Polar Surface Area |
160,96
|
| calculated LogS |
-5,579
|
| Molweight |
663,114
|
| calculated LogP |
3,0998
|
| H-Acceptors |
12
|
| H-Donors |
1
|
| Ro5 violations |
2
|
| Druglikeness |
-0,22092
|
| DrugScore |
0,0334283
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
-0,5146
|
| Rat Acute Toxicity |
2,9542
|
| Acute Oral Toxicity |
III
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,6246
|
| 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 |
1,1321
|
| 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) |
Danger
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
90043-00-8
|
