| IPAD-DB ID | D01043 |
| Name | 8-epi-prostaglandin F2alpha |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 0 H 3 4 O 5 |
| Molecular Weight | 354.5 |
| IUPAC Name | (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid |
| InChI | InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16-,17+,18-,19+/m0/s1 |
| InChIKey | PXGPLTODNUVGFL-NAPLMKITSA-N |
| Canonical SMILES | CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O |
| PubChem CID | 5282263 |
| 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) | 354.48 |
| Hac(Computed by SwissADME) | 25 |
| Volume(Computed by ADMETlab 2.0) | 381.961 |
| Density(Computed by ADMETlab 2.0) | 0.927 |
| nRing(Computed by ADMETlab 2.0) | 1 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 8 |
| Flexibility(Computed by ADMETlab 2.0) | 1.5 |
| Stero Centers(Computed by ADMETlab 2.0) | 5 |
| LogS(Computed by ADMETlab 2.0) | -3.396 |
| LogD(Computed by ADMETlab 2.0) | 1.841 |
| logP(Computed by ADMETlab 2.0) | 3.21 |
| TPSA(Computed by SwissADME) | 97.99 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 4 |
| Rotatable Bonds(Computed by SwissADME) | 12 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| 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) | -6.53 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.56 |