| PUBCHEM ID |
73386748
|
| UNII |
832O37V7MZ
|
| Preferred Term |
NACUBACTAM
|
| CAS |
1452458-86-4
|
| INCHIKEY |
RSBPYSTVZQAADE-RQJHMYQMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
NCCONC([C@H](CC[C@H](C1)N2OS(O)(=O)=O)N1C2=O)=O
|
| Total Surface Area |
211,31
|
| Relative PSA |
0,57541
|
| TPSA |
159,88
|
| cLogS |
0,26
|
| MW |
324,313
|
| cLogP |
-5,2472
|
| H-Acceptors |
11
|
| H-Donors |
3
|
| Ro5 violations |
1
|
| Druglikeness |
2,7861
|
| DrugScore |
0,329757806423601
|
| 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 |
-0,2015
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-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 |
1,6666
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4379
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5146
|
| Carcinogenicity (Three-class) |
Non-required
|
