| PUBCHEM ID |
91864510
|
| UNII |
8K586D4H9I
|
| Preferred Term |
VOLIXIBAT AMMONIUM
|
| CAS |
1025019-31-1
|
| INCHIKEY |
JHFURPGPOZEEFG-DXFHJFHKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCC[C@@](CC)(CS(c(cc1)c([C@@H]2c3cc(NC(N[C@H]([C@H]([C@@H]4OCc5ccccc5)O)O[C@@H](COS(O)(=O)=O)[C@@H]4O)=O)ccc3)cc1N(C)C)(=O)=O)[C@H]2O
|
| Total Surface Area |
572,58
|
| Relative PSA |
0,31274
|
| TPSA |
238,02
|
| cLogS |
-5,455
|
| MW |
805,964
|
| cLogP |
1,1627
|
| H-Acceptors |
15
|
| H-Donors |
6
|
| Ro5 violations |
3
|
| Druglikeness |
-11,198
|
| DrugScore |
0,140761997811127
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3229
|
| 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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3373
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5198
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5943
|
| Carcinogenicity (Three-class) |
Non-required
|
