Chemoinformaics analysis of 5,6,7-TRIMETHOXY-2-METHYLISOQUINOLIN-1-ONE
Molecular Weight | 249.266 | nRot | 3 |
Heavy Atom Molecular Weight | 234.146 | nRig | 6 |
Exact Molecular Weight | 249.1 | nRing | 2 |
Solubility: LogS | -1.973 | nHRing | 1 |
Solubility: LogP | 2.848 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 36.0199 |
nHD | 0 | BPOL | 22.8341 |
QED | 0.662 |
Synth | 2.292 |
Natural Product Likeliness | -0.45 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.562 |
MDCK | 0.0000236 |
BBB | 0.986 |
PPB | 0.606998 |
VDSS | 1.222 |
FU | 0.32209 |
CYP1A2-inh | 0.671 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.833 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.273 |
CYP2d6-inh | 0.174 |
CYP2d6-sub | 0.775 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.302 |
CL | 5.848 |
T12 | 0.396 |
hERG | 0.03 |
Ames | 0.009 |
ROA | 0.595 |
SkinSen | 0.729 |
Carcinogencity | 0.275 |
EI | 0.947 |
Respiratory | 0.946 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.729489 |