| PUBCHEM ID |
76956968
|
| UNII |
W0LRK0QD50
|
| Preferred Term |
VANIPREVIR POTASSIUM
|
| CAS |
1269195-08-5
|
| INCHIKEY |
GCSROPQKMQJXBI-BHHZHGTGSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](C1)[C@@]1(C(NS(C1CC1)(=O)=O)=O)NC([C@@H](C[C@@H](C1)OC(N(C2)Cc3c2cccc3CCCCC(C)(C)COC(N[C@@H]2C(C)(C)C)=O)=O)N1C2=O)=O
|
| Total Surface Area |
544,24
|
| Relative PSA |
0,28528
|
| TPSA |
188,9
|
| cLogS |
-6,879
|
| MW |
757,947
|
| cLogP |
4,5726
|
| H-Acceptors |
14
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-27,051
|
| DrugScore |
7,11251279643236E-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 |
0,6596
|
| 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 |
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 |
1,4467
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4576
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6032
|
| Carcinogenicity (Three-class) |
Non-required
|
