| PUBCHEM ID |
121494117
|
| UNII |
SDA7197G7Q
|
| Preferred Term |
DRISAPERSEN SODIUM
|
| CAS |
1181666-20-5
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=S)([O-])O[C@@H]3[C@H](O[C@H]([C@@H]3OC)N4C=CC(=NC4=O)N)COP(=S)([O-])O[C@@H]5[C@H](O[C@H]([C@@H]5OC)N6C=CC(=O)NC6=O)COP(=S)([O-])O[C@@H]7[C@H](O[C@H]([C@@H]7OC)N8C=CC(=O)NC8=O)COP(=S)([O-])O[C@@H]9[C@H](O[C
|
| Total Surface Area |
4551,6
|
| Relative PSA |
0,59535
|
| TPSA |
3261,2
|
| cLogS |
-36,738
|
| MW |
6977,68
|
| cLogP |
-33,767
|
| H-Acceptors |
195
|
| H-Donors |
45
|
| Ro5 violations |
3
|
| Druglikeness |
-26,313
|
| DrugScore |
0,021600000000081
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1376
|
| P-glycoprotein Substrate |
Non-substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4006
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5131
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5915
|
| Carcinogenicity (Three-class) |
Non-required
|
