| Smiles |
ClC3(=CC=C(C(C(=O)OC(C#N)C2(=CC(OC1(=CC=CC=C1))=CC=C2))C(C)C)C=C3)
|
| CAS number |
66230-04-4
|
| Polar Surface Area |
59,32
|
| calculated LogS |
-7,095
|
| Molweight |
419,907
|
| calculated LogP |
5,6229
|
| H-Acceptors |
4
|
| H-Donors |
0
|
| Ro5 violations |
1
|
| Druglikeness |
-5,9255
|
| DrugScore |
0,0279359
|
| Mutagenic |
high
|
| Tumorigenic |
low
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
-2,1677
|
| Rat Acute Toxicity |
3,0005
|
| Acute Oral Toxicity |
II
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
1,2905
|
| P-glycoprotein Substrate |
Non-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 |
0,9531
|
| AMES Toxicity |
Non AMES toxic
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 1A2 Inhibitor |
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 |
High HBT
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Carcinogenicity (Three-class) |
Non-required
|
| Human Intestinal Absorption |
HIA+
|
| Structure |
66230-04-4
|
