Chemoinformaics analysis of HEXURONIC-ACID
Molecular Weight | 179.175 | nRot | 3 |
Heavy Atom Molecular Weight | 170.103 | nRig | 8 |
Exact Molecular Weight | 179.058 | nRing | 1 |
Solubility: LogS | -1.245 | nHRing | 0 |
Solubility: LogP | 0.534 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | 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 | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 24.5371 |
nHD | 2 | BPOL | 11.3349 |
QED | 0.71 |
Synth | 1.343 |
Natural Product Likeliness | -0.69 |
NR-PPAR-gamma | 0.028 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.019 |
CACO-2 | -5.302 |
MDCK | 0.0000156 |
BBB | 0.683 |
PPB | 0.481519 |
VDSS | 0.159 |
FU | 0.416672 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.045 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.871 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.207 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.047 |
CL | 4.999 |
T12 | 0.819 |
hERG | 0.052 |
Ames | 0.01 |
ROA | 0.012 |
SkinSen | 0.311 |
Carcinogencity | 0.021 |
EI | 0.309 |
Respiratory | 0.092 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.876886 |