| PUBCHEM ID |
91667730
|
| UNII |
4GLG63A60A
|
| Preferred Term |
N-(N-ACETYL-.ALPHA.-MURAMOYL)-L-ALANYL-D-.GAMMA.-GLUTAMYL-ERYTHRO-6-CARBOXY-N6-GLYCYLLYSYL-D-ALANYL-D-ALANINE, 1'->P'-ESTER WITH URIDINE 5'-(TRIHYDROGEN DIPHOSPHATE)
|
| CAS |
120010-32-4
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@H](C(N[C@@H](C)C(O)=O)=O)NC([C@@H](CCC[C@H](C(O)=O)NC(CN)=O)NC(CC[C@@H](C(O)=O)NC([C@@H](C)NC([C@H](C)O[C@@H]([C@@H]([C@H](O[P@@](O)(O[P@@](O)(OC[C@@H]([C@@H]([C@@H]1O)O)O[C@@H]1N(C=CC(N1)=O)C1=O)=O)=O)O[C@H]1CO)NC(C)=O)[C@H]1O)=O)=O)=O)=O
|
| Total Surface Area |
859,07
|
| Relative PSA |
0,55749
|
| TPSA |
621,55
|
| cLogS |
0,644
|
| MW |
1251
|
| cLogP |
-15,816
|
| H-Acceptors |
39
|
| H-Donors |
18
|
| Ro5 violations |
3
|
| Druglikeness |
-47,93
|
| DrugScore |
0,249589650962735
|
| 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 |
-0,4325
|
| 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 |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
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 |
High FHMT
|
| Fish Toxicity II |
1,4518
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,4612
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4115
|
| Carcinogenicity (Three-class) |
Non-required
|
