| PUBCHEM ID |
91617936
|
| UNII |
Z6P87Q3S82
|
| Preferred Term |
PPACK TRIFLUOROACETATE
|
| CAS |
157379-44-7
|
| INCHIKEY |
LVMMUTOLGAPIGO-LPZNKSAJSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N[C@H](Cc1ccccc1)C(N(CCC1)[C@@H]1C(N[C@@H](CCCN=C(N)N)C(CCl)=O)=O)=O
|
| Total Surface Area |
346,3
|
| Relative PSA |
0,32183
|
| TPSA |
156,9
|
| cLogS |
-3,413
|
| MW |
450,969
|
| cLogP |
-0,2679
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
4,2096
|
| DrugScore |
0,214368155416233
|
| Mutagenic |
low
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,3255
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Non-substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
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 |
Low FHMT
|
| Fish Toxicity II |
1,7938
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,3428
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5477
|
| Carcinogenicity (Three-class) |
Non-required
|
