Chemoinformaics analysis of FLUOROACETIC-ACID
Molecular Weight | 473.446 | nRot | 10 |
Heavy Atom Molecular Weight | 450.262 | nRig | 23 |
Exact Molecular Weight | 473.166 | nRing | 3 |
Solubility: LogS | -5.167 | nHRing | 2 |
Solubility: LogP | -2.354 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 62.0502 |
nHD | 7 | BPOL | 31.9738 |
QED | 0.2 |
Synth | 3.884 |
Natural Product Likeliness | 0.163 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.914 |
HIA | 0.294 |
CACO-2 | -7.012 |
MDCK | 0.0000258 |
BBB | 0.147 |
PPB | 0.484112 |
VDSS | 0.209 |
FU | 0.524904 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.029 |
CYP2c9-inh | 0.208 |
CYP2c9-sub | 0.013 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.005 |
CL | 3.421 |
T12 | 0.947 |
hERG | 0.023 |
Ames | 0.009 |
ROA | 0.024 |
SkinSen | 0.102 |
Carcinogencity | 0.146 |
EI | 0.014 |
Respiratory | 0.099 |
NR-Aromatase | 0.002 |
Antiviral | Yes |
Prediction | 0.550526 |