| PUBCHEM ID |
89921642
|
| UNII |
0570F37359
|
| Preferred Term |
VOXILAPREVIR
|
| CAS |
1535212-07-7
|
| INCHIKEY |
MZBLZLWXUBZHSL-FZNJKFJKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H]([C@@H](C1)Oc2nc3cc(OC)ccc3nc2C(CCCC[C@@H](C2)[C@H]2OC(N[C@@H]2C(C)(C)C)=O)(F)F)[C@H](C(N[C@@](C3)([C@H]3C(F)F)C(NS(C3(C)CC3)(=O)=O)=O)=O)N1C2=O
|
| Total Surface Area |
590,34
|
| Relative PSA |
0,289
|
| TPSA |
203,6
|
| cLogS |
-7,858
|
| MW |
868,944
|
| cLogP |
5,3749
|
| H-Acceptors |
15
|
| H-Donors |
3
|
| Ro5 violations |
3
|
| Druglikeness |
-30,552
|
| DrugScore |
5,62968683611633E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,6142
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Lysosome
|
| 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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
1,3024
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5876
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6534
|
| Carcinogenicity (Three-class) |
Non-required
|
