| IPAD-DB ID | D01001 |
| Name | 6,7-dihydroxyflavone |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 5 H 1 0 O 4 |
| Molecular Weight | 254.24 |
| IUPAC Name | 6,7-dihydroxy-2-phenylchromen-4-one |
| InChI | InChI=1S/C15H10O4/c16-11-7-14(9-4-2-1-3-5-9)19-15-8-13(18)12(17)6-10(11)15/h1-8,17-18H |
| InChIKey | GSAOUZGPXSGVRS-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C2=CC(=O)C3=CC(=C(C=C3O2)O)O |
| PubChem CID | 5353357 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Molecular Weight(Computed by SwissADME) | 254.24 |
| Hac(Computed by SwissADME) | 19 |
| Volume(Computed by ADMETlab 2.0) | 256.396 |
| Density(Computed by ADMETlab 2.0) | 0.991 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 4 |
| 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) | -3.598 |
| LogD(Computed by ADMETlab 2.0) | 2.829 |
| logP(Computed by ADMETlab 2.0) | 3.338 |
| TPSA(Computed by SwissADME) | 70.67 |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 1 |
| 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) | 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) | -5.54 |
| 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 |