| PUBCHEM ID |
72941689
|
| UNII |
W648D05E3D
|
| Preferred Term |
1'',7A-DI-EPI-PERINDOPRIL, (1''R,7AR)-
|
| CAS |
145513-34-4
|
| INCHIKEY |
IPVQLZZIHOAWMC-RBZJEDDUSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC[C@@H](C(OCC)=O)N[C@H](C)C(N([C@H](C1)C(O)=O)[C@@H]2[C@@H]1CCCC2)=O
|
| Total Surface Area |
287,22
|
| Relative PSA |
0,26889
|
| TPSA |
95,94
|
| cLogS |
-2,776
|
| MW |
368,472
|
| cLogP |
-0,0272
|
| H-Acceptors |
7
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-7,7925
|
| DrugScore |
0,433687378704717
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1401
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6458
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,345
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
1,9432
|
| Carcinogenicity (Three-class) |
Non-required
|
