| IPAD-DB ID | D00682 |
| Name | 2-methoxy-5-(2',3',4'-trimethoxyphenyl)tropone |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 7 H 1 8 O 5 |
| Molecular Weight | 302.32 |
| IUPAC Name | 2-methoxy-5-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one |
| InChI | InChI=1S/C17H18O5/c1-19-14-9-6-11(5-8-13(14)18)12-7-10-15(20-2)17(22-4)16(12)21-3/h5-10H,1-4H3 |
| InChIKey | QIMGSZURBOTPMW-UHFFFAOYSA-N |
| Canonical SMILES | COC1=C(C(=C(C=C1)C2=CC=C(C(=O)C=C2)OC)OC)OC |
| PubChem CID | 43264 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 302.32 |
| Hac(Computed by SwissADME) | 22 |
| Volume(Computed by ADMETlab 2.0) | 310.971 |
| Density(Computed by ADMETlab 2.0) | 0.972 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 7 |
| nHet(Computed by ADMETlab 2.0) | 5 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 14 |
| Flexibility(Computed by ADMETlab 2.0) | 0.357 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -3.104 |
| LogD(Computed by ADMETlab 2.0) | 2.158 |
| logP(Computed by ADMETlab 2.0) | 2.092 |
| TPSA(Computed by SwissADME) | 53.99 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 0 |
| Rotatable Bonds(Computed by SwissADME) | 5 |
| 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) | Yes |
| CYP2C9 Inhibitor(Computed by SwissADME) | Yes |
| CYP2D6 Inhibitor(Computed by SwissADME) | Yes |
| CYP3A4 Inhibitor(Computed by SwissADME) | Yes |
| log Kp(Skin Permeation)(Computed by SwissADME) | -6.11 |
| 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 |