IPAD-DB ID | S01277 |
Name | 2-(4-(4-methylpiperidin-1-yl)phenyl)-1H-benzo[d]imidazole |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 1 9 H 2 1 N 3 |
Molecular Weight | 291.4 g/mol |
IUPAC Name | 2-[4-(4-methylpiperidin-1-yl)phenyl]-1H-benzimidazole |
InChI | InChI=1S/C19H21N3/c1-14-10-12-22(13-11-14)16-8-6-15(7-9-16)19-20-17-4-2-3-5-18(17)21-19/h2-9, 14H, 10-13H2, 1H3, (H, 20, 21) |
InChIKey | GMJLEDYTNYAHQR-UHFFFAOYSA-N |
Canonical SMILES | CC1CCN(CC1)C2=CC=C(C=C2)C3=NC4=CC=CC=C4N3 |
PubChem CID | 129883878 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 291.39 |
Hac(Computed by SwissADME) | 22 |
Volume(Computed by ADMETlab 2.0) | 317.489 |
Density(Computed by ADMETlab 2.0) | 0.917 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 3 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 22 |
Flexibility(Computed by ADMETlab 2.0) | 0.091 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -6.068 |
LogD(Computed by ADMETlab 2.0) | 4.404 |
logP(Computed by ADMETlab 2.0) | 4.96 |
TPSA(Computed by SwissADME) | 31.92 |
Hbond Acceptor(Computed by SwissADME) | 1 |
Hbond Donor(Computed by SwissADME) | 1 |
Rotatable Bonds(Computed by SwissADME) | 2 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | Yes |
P-gp Substrate(Computed by SwissADME) | Yes |
CYP1A2 Inhibitor(Computed by SwissADME) | Yes |
CYP2C19 Inhibitor(Computed by SwissADME) | Yes |
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) | -4.78 |
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 |