| PUBCHEM ID |
56843376
|
| UNII |
3KY0EUQ36S
|
| Preferred Term |
GATAPARSEN SODIUM
|
| CAS |
928768-71-2
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)([O-])OC3CC(OC3COP(=S)([O-])OC4CC(OC4COP(=S)([O-])OC5CC(OC5COP(=S)([O-])OC6CC(OC6COP(=S)([O-])OC7C(OC(C7OCCOC)N8C=NC9=C8N=C(NC9=O)N)COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=S)([O-])OC1C(OC(C1OCCOC)N1C=NC2=C1N
|
| Total Surface Area |
4245,4
|
| Relative PSA |
0,55842
|
| TPSA |
2836,4
|
| cLogS |
-37,186
|
| MW |
6404,43
|
| cLogP |
-23,26
|
| H-Acceptors |
170
|
| H-Donors |
41
|
| Ro5 violations |
3
|
| Druglikeness |
-17,207
|
| DrugScore |
2,88000009693568E-02
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
low
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,2307
|
| P-glycoprotein Substrate |
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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3334
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,552
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,58
|
| Carcinogenicity (Three-class) |
Non-required
|
