Chemoinformaics analysis of Quinolones
Molecular Weight | 145.161 | nRot | 0 |
Heavy Atom Molecular Weight | 138.105 | nRig | 12 |
Exact Molecular Weight | 145.053 | nRing | 2 |
Solubility: LogS | -2.399 | nHRing | 1 |
Solubility: LogP | 1.535 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 1 | APOL | 21.5996 |
nHD | 1 | BPOL | 8.46045 |
QED | 0.599 |
Synth | 1.665 |
Natural Product Likeliness | -0.436 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.008 |
CACO-2 | -4.553 |
MDCK | 0.0000201 |
BBB | 0.554 |
PPB | 0.720147 |
VDSS | 0.651 |
FU | 0.16023 |
CYP1A2-inh | 0.863 |
CYP1A2-sub | 0.865 |
CYP2c19-inh | 0.335 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.047 |
CYP2c9-sub | 0.495 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.587 |
CYP3a4-inh | 0.025 |
CYP3a4-sub | 0.208 |
CL | 6.864 |
T12 | 0.718 |
hERG | 0.027 |
Ames | 0.638 |
ROA | 0.543 |
SkinSen | 0.745 |
Carcinogencity | 0.804 |
EI | 0.955 |
Respiratory | 0.96 |
NR-Aromatase | 0.014 |
Antiviral | No |
Prediction | 0.745935 |