| IPAD-DB ID | C00658 |
| Name | Quercetin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 5 H 1 0 O 7 |
| Molecular Weight | 302.23 g/mol |
| IUPAC Name | 2-(3, 4-dihydroxyphenyl)-3, 5, 7-trihydroxychromen-4-one |
| InChI | InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5, 16-19, 21H |
| InChIKey | REFJWTPEDVJJIY-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O |
| PubChem CID | 5280343 |
| DrugBank Accession Number | - |
| CAS Registry Number | 117-39-5 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ1-40 |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 302.24 |
| Hac(Computed by SwissADME) | 22 |
| Volume(Computed by ADMETlab 2.0) | 282.767 |
| Density(Computed by ADMETlab 2.0) | 1.068 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 18 |
| Flexibility(Computed by ADMETlab 2.0) | 0.056 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.671 |
| LogD(Computed by ADMETlab 2.0) | 1.767 |
| logP(Computed by ADMETlab 2.0) | 1.99 |
| TPSA(Computed by SwissADME) | 131.36 Ų |
| Hbond Acceptor(Computed by SwissADME) | 7 |
| Hbond Donor(Computed by SwissADME) | 5 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| 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) | Yes |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -7.05 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) | 0.55 |