| PUBCHEM ID |
71587432
|
| UNII |
BO07V32006
|
| Preferred Term |
AMPICILLIN OLIGOMER 1 (TRIMER)
|
| CAS |
114977-84-3
|
| INCHIKEY |
CXYFUYQPFUMJDV-SFUXYWTESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC1(C)S[C@H]([C@H](C(N[C@H](C(N[C@H]([C@H]2SC(C)(C)[C@@H](C(O)=O)N2)C(N[C@H](C(N[C@H]([C@@H]2SC(C)(C)[C@@H](C(O)=O)N22)C2=O)=O)c2ccccc2)=O)=O)c2ccccc2)=O)NC([C@H](c2ccccc2)N)=O)N[C@@H]1C(O)=O
|
| Total Surface Area |
723,88
|
| Relative PSA |
0,42572
|
| TPSA |
403,69
|
| cLogS |
-4,191
|
| MW |
1048,23
|
| cLogP |
-5,3128
|
| H-Acceptors |
21
|
| H-Donors |
11
|
| Ro5 violations |
3
|
| Druglikeness |
9,4242
|
| DrugScore |
0,423536899566875
|
| 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 |
0,0394
|
| 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 |
High FHMT
|
| Fish Toxicity II |
1,4619
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4702
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
1,8466
|
| Carcinogenicity (Three-class) |
Non-required
|
