| PUBCHEM ID |
66828839
|
| UNII |
K6BUU8J72P
|
| Preferred Term |
GLECAPREVIR
|
| CAS |
1365970-03-1
|
| INCHIKEY |
MLSQGNCUYAMAHD-ITNVBOSISA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)(C)[C@H](C(N(C[C@H](C1)Oc2nc3ccccc3nc2C(/C=C/CO[C@@H](CCC2)[C@H]2O2)(F)F)[C@H]1C(N[C@@](C1)([C@H]1C(F)F)C(NS(C1(C)CC1)(=O)=O)=O)=O)=O)NC2=O
|
| Total Surface Area |
566,06
|
| Relative PSA |
0,3014
|
| TPSA |
203,6
|
| cLogS |
-7,051
|
| MW |
838,874
|
| cLogP |
3,957
|
| H-Acceptors |
15
|
| H-Donors |
3
|
| Ro5 violations |
2
|
| Druglikeness |
-25,882
|
| DrugScore |
4,43314218541058E-02
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,8939
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,3118
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5708
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6184
|
| Carcinogenicity (Three-class) |
Non-required
|
