| PUBCHEM ID |
91617812
|
| UNII |
I2W6S6X03K
|
| Preferred Term |
SAXAGLIPTIN BENZOATE MONOHYDRATE
|
| CAS |
1073057-33-6
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N[C@@H]([C@](C[C@H](C1)C2)(C[C@@H]1C1)C[C@]12O)C(N([C@@H](C1)[C@@H]1C1)[C@@H]1C#N)=O
|
| Total Surface Area |
216,53
|
| Relative PSA |
0,27026
|
| TPSA |
90,35
|
| cLogS |
-3,307
|
| MW |
315,415
|
| cLogP |
0,3497
|
| H-Acceptors |
5
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
-2,4644
|
| DrugScore |
0,470597024379113
|
| 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 |
0,985
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
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 |
1,9919
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,0379
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7529
|
| Carcinogenicity (Three-class) |
Non-required
|
