Chemoinformaics analysis of neuraminic-acid
Molecular Weight | 293.278 | nRot | 1 |
Heavy Atom Molecular Weight | 282.19 | nRig | 24 |
Exact Molecular Weight | 293.069 | nRing | 5 |
Solubility: LogS | -7.667 | nHRing | 2 |
Solubility: LogP | 4.416 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | 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 | 14 |
No. of Oxygen atom | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 40.0327 |
nHD | 1 | BPOL | 17.6813 |
QED | 0.699 |
Synth | 2.679 |
Natural Product Likeliness | 1.183 |
NR-PPAR-gamma | 0.846 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.018 |
Pgp-sub | 0.006 |
HIA | 0.002 |
CACO-2 | -4.938 |
MDCK | 0.0000279 |
BBB | 0.183 |
PPB | 0.928347 |
VDSS | 0.811 |
FU | 0.0426245 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.617 |
CYP2c19-inh | 0.803 |
CYP2c19-sub | 0.38 |
CYP2c9-inh | 0.69 |
CYP2c9-sub | 0.889 |
CYP2d6-inh | 0.835 |
CYP2d6-sub | 0.789 |
CYP3a4-inh | 0.755 |
CYP3a4-sub | 0.092 |
CL | 9.25 |
T12 | 0.234 |
hERG | 0.046 |
Ames | 0.883 |
ROA | 0.031 |
SkinSen | 0.836 |
Carcinogencity | 0.948 |
EI | 0.579 |
Respiratory | 0.876 |
NR-Aromatase | 0.066 |
Antiviral | Yes |
Prediction | 0.693551 |