| IPAD-DB ID | D00084 |
| Name | N-acetylaspartate |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 6 H 9 N O 5 |
| Molecular Weight | 175.14 g/mol |
| IUPAC Name | (2S)-2-acetamidobutanedioic acid |
| InChI | InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 |
| InChIKey | OTCCIMWXFLJLIA-BYPYZUCNSA-N |
| Canonical SMILES | CC(=O)NC(CC(=O)O)C(=O)O |
| PubChem CID | 65065 |
| DrugBank Accession Number | - |
| CAS Registry Number | 997-55-7 |
| Ki | |
| EC50 | |
| IC50 | |
| Inhibition | |
| Toxicity | |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ1-42 |
| Effects | Controlling Aβ aggregation in vivo |
| Research Models | |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 175.14 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 159.371 |
| Density(Computed by ADMETlab 2.0) | 1.098 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 6 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 3 |
| Flexibility(Computed by ADMETlab 2.0) | 1.667 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -0.923 |
| LogD(Computed by ADMETlab 2.0) | -0.804 |
| logP(Computed by ADMETlab 2.0) | -1.139 |
| TPSA(Computed by SwissADME) | 103.7 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.75 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 2 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |