| PUBCHEM ID |
71587759
|
| UNII |
QSL5L73L0O
|
| Preferred Term |
TENIVASTATIN CALCIUM HYDRATE
|
| CAS |
530112-57-3
|
| INCHIKEY |
ZZURQDTUMWWURH-XVIDMKIDSA-L
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC(C)(C)C(O[C@@H]1[C@H]([C@@H](CC[C@H](C[C@H](CC(O)=O)O)O)[C@@H](C)C=C2)C2=C[C@H](C)C1)=O
|
| Total Surface Area |
344,03
|
| Relative PSA |
0,21911
|
| TPSA |
104,06
|
| cLogS |
-4,269
|
| MW |
436,587
|
| cLogP |
4,1413
|
| H-Acceptors |
6
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
2,2606
|
| DrugScore |
0,571078154611917
|
| 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 |
0,6723
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
0,5363
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
1,3376
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
2,9306
|
| Carcinogenicity (Three-class) |
Non-required
|
