Chemoinformaics analysis of Puerarin xyloside
Molecular Weight | 548.497 | nRot | 5 |
Heavy Atom Molecular Weight | 520.273 | nRig | 30 |
Exact Molecular Weight | 548.153 | nRing | 5 |
Solubility: LogS | -3.554 | nHRing | 3 |
Solubility: LogP | -0.386 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 72.5162 |
nHD | 8 | BPOL | 35.9018 |
QED | 0.182 |
Synth | 4.601 |
Natural Product Likeliness | 1.805 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.997 |
HIA | 0.942 |
CACO-2 | -6.478 |
MDCK | 0.0000161 |
BBB | 0.118 |
PPB | 0.734467 |
VDSS | 0.694 |
FU | 0.150053 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.013 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.136 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.006 |
CL | 1.297 |
T12 | 0.621 |
hERG | 0.118 |
Ames | 0.525 |
ROA | 0.112 |
SkinSen | 0.397 |
Carcinogencity | 0.352 |
EI | 0.019 |
Respiratory | 0.024 |
NR-Aromatase | 0.855 |
Antiviral | Yes |
Prediction | 0.942682 |