| IPAD-DB ID | C00045 |
| Name | Purpurogallin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | - |
| Molecular Weight | - |
| IUPAC Name | 2, 3, 4, 6-tetrahydroxy-5H-benzo[7]annulen-5-one |
| InChI | InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4, 13, 15-16H, (H, 12, 14) |
| InChIKey | WDGFFVCWBZVLCE-UHFFFAOYSA-N |
| Canonical SMILES | OC1=C(O)C=C(C2=C1O)C=CC=C(O)C2=O |
| PubChem CID | - |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 220.18 |
| Hac(Computed by SwissADME) | 16 |
| Volume(Computed by ADMETlab 2.0) | 209.832 |
| Density(Computed by ADMETlab 2.0) | 1.049 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 11 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 13 |
| Flexibility(Computed by ADMETlab 2.0) | 0 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -2.848 |
| LogD(Computed by ADMETlab 2.0) | -0.018 |
| logP(Computed by ADMETlab 2.0) | 1.02 |
| TPSA(Computed by SwissADME) | 97.99 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 4 |
| Rotatable Bonds(Computed by SwissADME) | 0 |
| 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) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.18 |
| Lipinski(Computed by SwissADME) | 0 |
| Ghose(Computed by SwissADME) | 0 |
| Veber(Computed by SwissADME) | 0 |
| Egan(Computed by SwissADME) | 0 |
| Muegge(Computed by SwissADME) | 0 |
| Bioavailability Score(Computed by SwissADME) | 0.55 |