| IPAD-DB ID | D00222 |
| Name | 12-Hydroxy-5,8,10,14-eicosatetraenoic Acid |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 0 H 3 2 O 3 |
| Molecular Weight | 320.5 |
| IUPAC Name | (5E,8E,10E,14E)-12-hydroxyicosa-5,8,10,14-tetraenoic acid |
| InChI | InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7+,11-8+,13-10+,17-14+ |
| InChIKey | ZNHVWPKMFKADKW-GIZKKEBHSA-N |
| Canonical SMILES | CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O |
| PubChem CID | 5353272 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 320.47 |
| Hac(Computed by SwissADME) | 23 |
| Volume(Computed by ADMETlab 2.0) | 367.665 |
| Density(Computed by ADMETlab 2.0) | 0.871 |
| nRing(Computed by ADMETlab 2.0) | 0 |
| MaxRing(Computed by ADMETlab 2.0) | 0 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 5 |
| Flexibility(Computed by ADMETlab 2.0) | 2.8 |
| Stero Centers(Computed by ADMETlab 2.0) | 1 |
| LogS(Computed by ADMETlab 2.0) | -3.932 |
| LogD(Computed by ADMETlab 2.0) | 3.082 |
| logP(Computed by ADMETlab 2.0) | 5.126 |
| TPSA(Computed by SwissADME) | 57.53 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 14 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
| P-gp Substrate(Computed by SwissADME) | No |
| CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -4.09 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 1 |
| Bioavailability Score(Computed by SwissADME) | 0.85 |