IPAD-DB ID | C00620 |
Name | TF3 |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 3 H 2 6 N 4 O 3 S |
Molecular Weight | 438.5 g/mol |
IUPAC Name | 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone |
InChI | InChI=1S/C23H26N4O3S/c1-4-21-24-25-23(27(21)18-8-6-5-7-9-18)31-15-22(28)26-11-10-16-12-19(29-2)20(30-3)13-17(16)14-26/h5-9,12-13H,4,10-11,14-15H2,1-3H3 |
InChIKey | KLPVMCSJFDALCE-UHFFFAOYSA-N |
Canonical SMILES | CCC1=NN=C(N1C2=CC=CC=C2)SCC(=O)N3CCC4=CC(=C(C=C4C3)OC)OC |
PubChem CID | 17137252 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 438.54 |
Hac(Computed by SwissADME) | 31 |
Volume(Computed by ADMETlab 2.0) | 437.277 |
Density(Computed by ADMETlab 2.0) | 1.002 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 8 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 23 |
Flexibility(Computed by ADMETlab 2.0) | 0.348 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -3.218 |
LogD(Computed by ADMETlab 2.0) | 2.587 |
logP(Computed by ADMETlab 2.0) | 2.4 |
TPSA(Computed by SwissADME) | 94.78 |
Hbond Acceptor(Computed by SwissADME) | 5 |
Hbond Donor(Computed by SwissADME) | 0 |
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) | 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) | -6.31 |
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 |