IPAD-DB ID | S00021 |
Name | 6-fluoro-4-(4-(5-methyl-[1, 2, 4]triazolo[1, 5-a]pyrimidin-7-yl)piperazin-1-yl)quinoline-3-carboxylate |
Category | Synthetic compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 2 H 2 2 F N 7 O 2 |
Molecular Weight | 435.5 g/mol |
IUPAC Name | ethyl 6-fluoro-4-[4-(5-methyl-[1, 2, 4]triazolo[1, 5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate |
InChI | InChI=1S/C22H22FN7O2/c1-3-32-21(31)17-12-24-18-5-4-15(23)11-16(18)20(17)29-8-6-28(7-9-29)19-10-14(2)27-22-25-13-26-30(19)22/h4-5, 10-13H, 3, 6-9H2, 1-2H3 |
InChIKey | NHUYKRWOSFLPHU-UHFFFAOYSA-N |
Canonical SMILES | CCOC(=O)C1=CN=C2C=CC(=CC2=C1N3CCN(CC3)C4=CC(=NC5=NC=NN45)C)F |
PubChem CID | 134131941 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 435.45 |
Hac(Computed by SwissADME) | 32 |
Volume(Computed by ADMETlab 2.0) | 420.547 |
Density(Computed by ADMETlab 2.0) | 1.035 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 10 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 28 |
Flexibility(Computed by ADMETlab 2.0) | 0.179 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.769 |
LogD(Computed by ADMETlab 2.0) | 2.999 |
logP(Computed by ADMETlab 2.0) | 3.507 |
TPSA(Computed by SwissADME) | 88.75 |
Hbond Acceptor(Computed by SwissADME) | 7 |
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) | No |
P-gp Substrate(Computed by SwissADME) | No |
CYP1A2 Inhibitor(Computed by SwissADME) | No |
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 |