| IPAD-DB ID | C00912 |
| Name | Flavone |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 5 H 1 0 O 2 |
| Molecular Weight | 222.24g/mol |
| IUPAC Name | 2-phenylchromen-4-one |
| InChI | InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H |
| InChIKey | VHBFFQKBGNRLFZ-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 |
| PubChem CID | 10680 |
| DrugBank Accession Number | - |
| CAS Registry Number | 525-82-6 |
| Molecular Weight(Computed by SwissADME) | 222.24 |
| Hac(Computed by SwissADME) | 17 |
| Volume(Computed by ADMETlab 2.0) | 238.816 |
| Density(Computed by ADMETlab 2.0) | 0.93 |
| nRing(Computed by ADMETlab 2.0) | 3 |
| MaxRing(Computed by ADMETlab 2.0) | 10 |
| nHet(Computed by ADMETlab 2.0) | 2 |
| 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) | -4.864 |
| LogD(Computed by ADMETlab 2.0) | 3.105 |
| logP(Computed by ADMETlab 2.0) | 3.46 |
| TPSA(Computed by SwissADME) | 30.21 Ų |
| Hbond Acceptor(Computed by SwissADME) | 2 |
| Hbond Donor(Computed by SwissADME) | 0 |
| 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) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.59 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 |