| IPAD-DB ID | C01144 |
| Name | Usnic acid |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 8 H 1 6 O 7 |
| Molecular Weight | 344.3g/mol |
| IUPAC Name | 2, 6-diacetyl-7, 9-dihydroxy-8, 9b-dimethyldibenzofuran-1, 3-dione |
| InChI | InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5, 11, 22-23H, 1-4H3 |
| InChIKey | CUCUKLJLRRAKFN-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O |
| PubChem CID | 5646 |
| DrugBank Accession Number | - |
| CAS Registry Number | 125-46-2 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Tau protein |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 344.32 |
| Hac(Computed by SwissADME) | 25 |
| Volume(Computed by ADMETlab 2.0) | 334.655 |
| Density(Computed by ADMETlab 2.0) | 1.028 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 13 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 19 |
| Flexibility(Computed by ADMETlab 2.0) | 0.105 |
| Stero Centers(Computed by ADMETlab 2.0) | 2 |
| LogS(Computed by ADMETlab 2.0) | -2.934 |
| LogD(Computed by ADMETlab 2.0) | 0.704 |
| logP(Computed by ADMETlab 2.0) | 1.5 |
| TPSA(Computed by SwissADME) | 117.97 Ų |
| Hbond Acceptor(Computed by SwissADME) | 7 |
| Hbond Donor(Computed by SwissADME) | 2 |
| 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) | -6.36 cm/s |
| Lipinski(Computed by SwissADME) | Yes, 0 violation |
| Ghose(Computed by SwissADME) | Yes |
| Veber(Computed by SwissADME) | Yes |
| Egan(Computed by SwissADME) | Yes |
| Muegge(Computed by SwissADME) | Yes |
| Bioavailability Score(Computed by SwissADME) | 0.56 |