| Smiles |
O=C1(C(O)=C(O)C(=O)C=2(C1=C(O)C(O)=CC=2O))
|
| CAS number |
1143-11-9
|
| Polar Surface Area |
135,29
|
| calculated LogS |
-1,816
|
| Molweight |
238,151
|
| calculated LogP |
-0,5973
|
| H-Acceptors |
7
|
| H-Donors |
5
|
| Ro5 violations |
0
|
| Druglikeness |
-0,3877
|
| DrugScore |
0,6726827
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Fish Toxicity |
High FHMT
|
| Fish Toxicity2 |
-0,5708
|
| Rat Acute Toxicity |
2,43
|
| Acute Oral Toxicity |
IV
|
| Caco-2 Permeability |
Caco2-
|
| Caco-2 Permeability2 |
0,2967
|
| 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 |
1,1941
|
| AMES Toxicity |
AMES toxic
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
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 |
1143-11-9
|
