| Smiles |
ICC[Br]
|
| CAS number |
590-16-9
|
| Polar Surface Area |
0
|
| calculated LogS |
-1,651
|
| Molweight |
234,858
|
| calculated LogP |
1,9502
|
| H-Acceptors |
0
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-8,35
|
| DrugScore |
0,1017231
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Fish Toxicity |
Low FHMT
|
| Fish Toxicity2 |
0,6443
|
| Rat Acute Toxicity |
3,6636
|
| Acute Oral Toxicity |
II
|
| Caco-2 Permeability |
Caco2+
|
| Caco-2 Permeability2 |
1,6405
|
| 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 |
0,6091
|
| AMES Toxicity |
AMES toxic
|
| CYP450 3A4 Substrate |
Non-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 |
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 |
590-16-9
|
