| IPAD-DB ID | C00781 |
| Name | Apigeninidin |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 5 H 1 1 C l O 4 |
| Molecular Weight | 290.70 g/mol |
| IUPAC Name | 2-(4-hydroxyphenyl)chromenylium-5, 7-diol, chloride |
| InChI | InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14, /h1-8H, (H2-, 16, 17, 18), 1H |
| InChIKey | GYQDOAKHUGURPD-UHFFFAOYSA-N |
| Canonical SMILES | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-] |
| PubChem CID | 159360 |
| DrugBank Accession Number | - |
| CAS Registry Number | 1151-98-0 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ1-42 |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 290.7 |
| Hac(Computed by SwissADME) | 20 |
| Volume(Computed by ADMETlab 2.0) | 257.714 |
| Density(Computed by ADMETlab 2.0) | 0.99 |
| 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) | 1 |
| nRig(Computed by ADMETlab 2.0) | 17 |
| Flexibility(Computed by ADMETlab 2.0) | 0.059 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.431 |
| LogD(Computed by ADMETlab 2.0) | 3.242 |
| logP(Computed by ADMETlab 2.0) | 0.5 |
| TPSA(Computed by SwissADME) | 73.83 Ų |
| Hbond Acceptor(Computed by SwissADME) | 4 |
| Hbond Donor(Computed by SwissADME) | 3 |
| 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) | -5.70 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 |