Chemoinformaics analysis of 4-METHOXY-1-METHYLQUINOLIN-2-ONE
Molecular Weight | 189.214 | nRot | 1 |
Heavy Atom Molecular Weight | 178.126 | nRig | 12 |
Exact Molecular Weight | 189.079 | nRing | 2 |
Solubility: LogS | -1.61 | nHRing | 1 |
Solubility: LogP | 1.563 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 28.4087 |
nHD | 0 | BPOL | 15.3493 |
QED | 0.681 |
Synth | 1.787 |
Natural Product Likeliness | -0.364 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.041 |
HIA | 0.005 |
CACO-2 | -4.676 |
MDCK | 0.0000314 |
BBB | 0.993 |
PPB | 0.812462 |
VDSS | 1.026 |
FU | 0.107877 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.963 |
CYP2c19-inh | 0.434 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.853 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.46 |
CL | 7.543 |
T12 | 0.637 |
hERG | 0.031 |
Ames | 0.895 |
ROA | 0.043 |
SkinSen | 0.28 |
Carcinogencity | 0.911 |
EI | 0.961 |
Respiratory | 0.799 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.684446 |