| PUBCHEM ID |
72710628
|
| UNII |
B1N53L892B
|
| Preferred Term |
NADIDE SODIUM
|
| CAS |
20111-18-6
|
| INCHIKEY |
OGCURMAMSJFXSG-QYZPTAICSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NC(c1cccn([C@H]([C@H]2O)O[C@@H](CO[P@@](O)(O[P@@](O)(OC[C@@H]([C@@H]([C@@H]3O)O)O[C@@H]3n3c4ncnc(N)c4nc3)=O)=O)[C@@H]2O)c1)=O
|
| Total Surface Area |
425,46
|
| Relative PSA |
0,59434
|
| TPSA |
338,93
|
| cLogS |
-1,013
|
| MW |
664,436
|
| cLogP |
-7,4626
|
| H-Acceptors |
21
|
| H-Donors |
8
|
| Ro5 violations |
3
|
| Druglikeness |
-29,561
|
| DrugScore |
0,277954942880057
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,548
|
| 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 |
1,4308
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4582
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6639
|
| Carcinogenicity (Three-class) |
Non-required
|
