| PUBCHEM ID |
91667728
|
| UNII |
2U7S2HVO96
|
| Preferred Term |
MURAMYL DIPEPTIDE
|
| CAS |
53678-77-6
|
| INCHIKEY |
MEJOVVKHFORGKW-HOMBLFBHSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@H](C(N[C@@H](CCC(O)=O)C(N)=O)=O)NC([C@H](C)O[C@H]([C@H]([C@H](CO)O)O)[C@@H](C=O)NC(C)=O)=O
|
| Total Surface Area |
365,65
|
| Relative PSA |
0,52042
|
| TPSA |
254,68
|
| cLogS |
-0,605
|
| MW |
492,48
|
| cLogP |
-5,3098
|
| H-Acceptors |
15
|
| H-Donors |
8
|
| Ro5 violations |
2
|
| Druglikeness |
1,1353
|
| DrugScore |
0,664621251286248
|
| 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 |
-0,4002
|
| P-glycoprotein Substrate |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
Low FHMT
|
| Fish Toxicity II |
2,3339
|
| Tetrahymena Pyriformis Toxicity I |
Low TPT
|
| Tetrahymena Pyriformis Toxicity II |
-0,4523
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,1165
|
| Carcinogenicity (Three-class) |
Non-required
|
