| PUBCHEM ID |
77668503
|
| UNII |
EX0546AJ8R
|
| Preferred Term |
RELEBACTAM SODIUM
|
| CAS |
1502858-91-4
|
| INCHIKEY |
MMUZXOWPDRLGBD-UXQCFNEQSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OS(ON([C@@H]1CC[C@@H](C(NC2CCNCC2)=O)N2C1)C2=O)(=O)=O
|
| Total Surface Area |
230,77
|
| Relative PSA |
0,46705
|
| TPSA |
136,66
|
| cLogS |
-0,133
|
| MW |
348,379
|
| cLogP |
-4,1526
|
| H-Acceptors |
10
|
| H-Donors |
3
|
| Ro5 violations |
0
|
| Druglikeness |
5,1999
|
| DrugScore |
0,332678322710649
|
| Mutagenic |
high
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,0389
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-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 |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
1,6205
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4918
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5296
|
| Carcinogenicity (Three-class) |
Non-required
|
