| PUBCHEM ID |
73425462
|
| UNII |
RQ94AW79K0
|
| Preferred Term |
AURODOX SODIUM
|
| CAS |
74219-54-8
|
| INCHIKEY |
WLVQSHSFCQUZBG-FMWOWYISSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@H]([C@]([C@H]([C@H](C1(C)C)O)O)(O)O[C@@H]1/C=C/C=C\C)C(NC/C=C/C=C(\C)/[C@@H]([C@H](C)[C@H]([C@@H]([C@@H]1O)O)O[C@H]1/C=C/C=C/C=C(\C)/C([C@@H](C(C=CN1C)=O)C1=O)=O)OC)=O
|
| Total Surface Area |
632,11
|
| Relative PSA |
0,25734
|
| TPSA |
212,39
|
| cLogS |
-4,251
|
| MW |
810,978
|
| cLogP |
3,2389
|
| H-Acceptors |
14
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
2,2675
|
| DrugScore |
0,379381293365271
|
| 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 |
0,1523
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
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 |
1,243
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3918
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7581
|
| Carcinogenicity (Three-class) |
Non-required
|
