Chemoinformaics analysis of 4,7,8-TRIMETHOXY-3-(3-METHYLBUT-2-ENYL)-1H-QUINOLIN-2-ONE
Molecular Weight | 303.358 | nRot | 5 |
Heavy Atom Molecular Weight | 282.19 | nRig | 13 |
Exact Molecular Weight | 303.147 | nRing | 2 |
Solubility: LogS | -3.891 | nHRing | 1 |
Solubility: LogP | 3.027 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 4 | APOL | 46.7007 |
nHD | 1 | BPOL | 27.7133 |
QED | 0.844 |
Synth | 4.076 |
Natural Product Likeliness | 2.902 |
NR-PPAR-gamma | 0.095 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.788 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -4.931 |
MDCK | 0.0000255 |
BBB | 0.134 |
PPB | 0.949563 |
VDSS | 0.515 |
FU | 0.0509925 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.77 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.119 |
CYP2c9-sub | 0.492 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.454 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.155 |
CL | 4.955 |
T12 | 0.737 |
hERG | 0.015 |
Ames | 0.004 |
ROA | 0.084 |
SkinSen | 0.452 |
Carcinogencity | 0.12 |
EI | 0.196 |
Respiratory | 0.896 |
NR-Aromatase | 0.045 |
Antiviral | Yes |
Prediction | 0.804038 |