| PUBCHEM ID |
71587947
|
| UNII |
7811RA358Y
|
| Preferred Term |
AMPICILLINYL-D-PHENYLGLYCINE
|
| CAS |
1207726-28-0
|
| INCHIKEY |
VSAAMYOCWYQYDF-OSAVLUCMSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@H]1C(N[C@H](C(O)=O)c2ccccc2)=O)S[C@@H]([C@H]2NC([C@H](c3ccccc3)N)=O)N1C2=O
|
| Total Surface Area |
340,03
|
| Relative PSA |
0,36611
|
| TPSA |
167,13
|
| cLogS |
-2,426
|
| MW |
482,559
|
| cLogP |
-1,275
|
| H-Acceptors |
9
|
| H-Donors |
4
|
| Ro5 violations |
0
|
| Druglikeness |
1,9266
|
| DrugScore |
0,700340504172739
|
| 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 |
0,1054
|
| 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 |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5102
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4117
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,6603
|
| Carcinogenicity (Three-class) |
Non-required
|
