| IPAD-DB ID | D00720 |
| Name | 3,4',5-trimethoxystilbene |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 1 7 H 1 8 O 3 |
| Molecular Weight | 270.32 |
| IUPAC Name | 1,3-dimethoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene |
| InChI | InChI=1S/C17H18O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h4-12H,1-3H3/b5-4+ |
| InChIKey | GDHNBPHYVRHYCC-SNAWJCMRSA-N |
| Canonical SMILES | COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC)OC |
| PubChem CID | 5388063 |
| 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) | 270.32 |
| Hac(Computed by SwissADME) | 20 |
| Volume(Computed by ADMETlab 2.0) | 293.391 |
| Density(Computed by ADMETlab 2.0) | 0.921 |
| nRing(Computed by ADMETlab 2.0) | 2 |
| MaxRing(Computed by ADMETlab 2.0) | 6 |
| nHet(Computed by ADMETlab 2.0) | 3 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 13 |
| Flexibility(Computed by ADMETlab 2.0) | 0.385 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -5.028 |
| LogD(Computed by ADMETlab 2.0) | 3.954 |
| logP(Computed by ADMETlab 2.0) | 4.371 |
| TPSA(Computed by SwissADME) | 27.69 |
| Hbond Acceptor(Computed by SwissADME) | 3 |
| 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) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -5.03 |
| 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 |