| IPAD-DB ID | D00863 |
| Name | 4-(5-benzo(1,3)dioxol-5-yl-4-pyridin-2-yl-1H-imidazol-2-yl)benzamide |
| Category | Drugs |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 2 2 H 1 6 N 4 O 3 |
| Molecular Weight | 384.4 |
| IUPAC Name | 4-[4-(1,3-benzodioxol-5-yl)-5-pyridin-2-yl-1H-imidazol-2-yl]benzamide |
| InChI | InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26) |
| InChIKey | FHYUGAJXYORMHI-UHFFFAOYSA-N |
| Canonical SMILES | C1OC2=C(O1)C=C(C=C2)C3=C(NC(=N3)C4=CC=C(C=C4)C(=O)N)C5=CC=CC=N5 |
| PubChem CID | 4521392 |
| DrugBank Accession Number | - |
| CAS Registry Number | - |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Monoamine Oxidase B (MAOB) |
| Effects | - |
| Research Models | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 384.39 |
| Hac(Computed by SwissADME) | 29 |
| Volume(Computed by ADMETlab 2.0) | 385.006 |
| Density(Computed by ADMETlab 2.0) | 0.998 |
| nRing(Computed by ADMETlab 2.0) | 5 |
| MaxRing(Computed by ADMETlab 2.0) | 5 |
| nHet(Computed by ADMETlab 2.0) | 7 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 28 |
| Flexibility(Computed by ADMETlab 2.0) | 0.143 |
| Stero Centers(Computed by ADMETlab 2.0) | 0 |
| LogS(Computed by ADMETlab 2.0) | -4.896 |
| LogD(Computed by ADMETlab 2.0) | 3.105 |
| logP(Computed by ADMETlab 2.0) | 3.051 |
| TPSA(Computed by SwissADME) | 103.12 |
| Hbond Acceptor(Computed by SwissADME) | 5 |
| Hbond Donor(Computed by SwissADME) | 2 |
| Rotatable Bonds(Computed by SwissADME) | 4 |
| GI Absorption(Computed by SwissADME) | High |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| 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) | -6.73 |
| 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 |