Chemoinformaics analysis of 7-Chloro-2,4-Dimethylquinoline
Molecular Weight | 191.661 | nRot | 0 |
Heavy Atom Molecular Weight | 181.581 | nRig | 11 |
Exact Molecular Weight | 191.05 | nRing | 2 |
Solubility: LogS | -3.85 | nHRing | 1 |
Solubility: LogP | 3.668 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 0 | No. of Arom Bond | 11 |
nHA | 1 | APOL | 28.3179 |
nHD | 0 | BPOL | 11.6821 |
QED | 0.621 |
Synth | 1.755 |
Natural Product Likeliness | -1.506 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0.004 |
HIA | 0.004 |
CACO-2 | -4.66 |
MDCK | 0.0000145 |
BBB | 0.949 |
PPB | 0.956789 |
VDSS | 0.601 |
FU | 0.0352117 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.948 |
CYP2c19-inh | 0.475 |
CYP2c19-sub | 0.415 |
CYP2c9-inh | 0.156 |
CYP2c9-sub | 0.738 |
CYP2d6-inh | 0.728 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.337 |
CL | 3.815 |
T12 | 0.227 |
hERG | 0.104 |
Ames | 0.868 |
ROA | 0.34 |
SkinSen | 0.174 |
Carcinogencity | 0.752 |
EI | 0.977 |
Respiratory | 0.882 |
NR-Aromatase | 0.013 |
Antiviral | No |
Prediction | 0.646875 |