| IPAD-DB ID | D00739 |
| Name | 3,4-Dihydroxyphenylacetic Acid |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 8 H 8 O 4 |
| Molecular Weight | 168.15 |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)acetic acid |
| InChI | InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12) |
| InChIKey | CFFZDZCDUFSOFZ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1CC(=O)O)O)O |
| PubChem CID | 547 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Monoamine Oxidase B (MAOB) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 168.15 |
| Hac(Computed by SwissADME) | 12 |
| Volume(Computed by ADMETlab 2.0) | 162.983 |
| Density(Computed by ADMETlab 2.0) | 1.031 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 7 |
| Flexibility(Computed by ADMETlab 2.0) | 0.286 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | 0.037 |
| LogD(Computed by ADMETlab 2.0) | 0.491 |
| logP(Computed by ADMETlab 2.0) | 0.563 |
| TPSA(Computed by SwissADME) | 77.76 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 3 |
| Rotatable Bonds(Computed by SwissADME) | 2 |
| 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) | -6.63 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |