IPAD-DB ID | S00005 |
Name | N-(4-(3-hydroxy-2-methyl-4-oxopyridin-1(4H)-yl)butyl)-7-methoxybenzofuran-2-carboxamide |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 0 H 2 2 N 2 O 5 |
Molecular Weight | 370.4 g/mol |
IUPAC Name | N-[4-(3-hydroxy-2-methyl-4-oxopyridin-1-yl)butyl]-7-methoxy-1-benzofuran-2-carboxamide |
InChI | InChI=1S/C20H22N2O5/c1-13-18(24)15(23)8-11-22(13)10-4-3-9-21-20(25)17-12-14-6-5-7-16(26-2)19(14)27-17/h5-8, 11-12, 24H, 3-4, 9-10H2, 1-2H3, (H, 21, 25) |
InChIKey | YNRARNSYOALDIN-UHFFFAOYSA-N |
Canonical SMILES | CC1=C(C(=O)C=CN1CCCCNC(=O)C2=CC3=C(O2)C(=CC=C3)OC)O |
PubChem CID | 162370818 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 370.4 |
Hac(Computed by SwissADME) | 27 |
Volume(Computed by ADMETlab 2.0) | 373.66 |
Density(Computed by ADMETlab 2.0) | 0.991 |
nRing(Computed by ADMETlab 2.0) | 3 |
MaxRing(Computed by ADMETlab 2.0) | 9 |
nHet(Computed by ADMETlab 2.0) | 7 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 18 |
Flexibility(Computed by ADMETlab 2.0) | 0.444 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.659 |
LogD(Computed by ADMETlab 2.0) | 1.789 |
logP(Computed by ADMETlab 2.0) | 1.833 |
TPSA(Computed by SwissADME) | 93.7 |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 2 |
Rotatable Bonds(Computed by SwissADME) | 8 |
GI Absorption(Computed by SwissADME) | High |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
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) | -6.5 |
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 |