Chemoinformaics analysis of Quinolines
Molecular Weight | 365.864 | nRot | 3 |
Heavy Atom Molecular Weight | 345.704 | nRig | 24 |
Exact Molecular Weight | 365.129 | nRing | 4 |
Solubility: LogS | -4.932 | nHRing | 2 |
Solubility: LogP | 4.269 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 16 |
No. of Oxygen atom | 1 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 54.6879 |
nHD | 0 | BPOL | 26.0021 |
QED | 0.644 |
Synth | 2.004 |
Natural Product Likeliness | -1.304 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.326 |
HIA | 0.003 |
CACO-2 | -4.942 |
MDCK | 0.0000124 |
BBB | 0.481 |
PPB | 0.963071 |
VDSS | 1.47 |
FU | 0.0205859 |
CYP1A2-inh | 0.47 |
CYP1A2-sub | 0.731 |
CYP2c19-inh | 0.736 |
CYP2c19-sub | 0.116 |
CYP2c9-inh | 0.545 |
CYP2c9-sub | 0.863 |
CYP2d6-inh | 0.221 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.281 |
CYP3a4-sub | 0.824 |
CL | 2.421 |
T12 | 0.126 |
hERG | 0.981 |
Ames | 0.458 |
ROA | 0.903 |
SkinSen | 0.916 |
Carcinogencity | 0.627 |
EI | 0.496 |
Respiratory | 0.969 |
NR-Aromatase | 0.747 |
Antiviral | Yes |
Prediction | 0.903703 |