Chemoinformaics analysis of Puerarin-Apioside
Molecular Weight | 548.497 | nRot | 6 |
Heavy Atom Molecular Weight | 520.273 | nRig | 29 |
Exact Molecular Weight | 548.153 | nRing | 5 |
Solubility: LogS | -3.79 | nHRing | 3 |
Solubility: LogP | -0.753 | 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 | 0.183 |
Synth | 4.675 |
Natural Product Likeliness | 2.119 |
NR-PPAR-gamma | 0.906 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.956 |
HIA | 0.966 |
CACO-2 | -6.318 |
MDCK | 0.0000144 |
BBB | 0.168 |
PPB | 0.840397 |
VDSS | 0.728 |
FU | 0.199553 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.17 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.141 |
CYP3a4-inh | 0.029 |
CYP3a4-sub | 0.02 |
CL | 1.474 |
T12 | 0.352 |
hERG | 0.024 |
Ames | 0.494 |
ROA | 0.739 |
SkinSen | 0.053 |
Carcinogencity | 0.627 |
EI | 0.007 |
Respiratory | 0.017 |
NR-Aromatase | 0.951 |
Antiviral | Yes |
Prediction | 0.949916 |