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 |