Chemoinformaics analysis of PUNICALAGIN
Molecular Weight | 1084.72 | nRot | 0 |
Heavy Atom Molecular Weight | 1056.5 | nRig | 72 |
Exact Molecular Weight | 1084.07 | nRing | 11 |
Solubility: LogS | -7.266 | nHRing | 5 |
Solubility: LogP | 1.215 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 106 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 6 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 6 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 48 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 40 |
No. of Oxygen atom | 30 | No. of Arom Bond | 43 |
nHA | 30 | APOL | 122.89 |
nHD | 17 | BPOL | 45.4498 |
QED | 0.025 |
Synth | 7.743 |
Natural Product Likeliness | 1.081 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.058 |
Pgp-sub | 0.044 |
HIA | 1 |
CACO-2 | -6.796 |
MDCK | 0.00000299 |
BBB | 0 |
PPB | 0.764272 |
VDSS | 0.294 |
FU | 0.999183 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.013 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.017 |
CYP2c9-inh | 0.255 |
CYP2c9-sub | 0.014 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0 |
CL | 0.005 |
T12 | 0.897 |
hERG | 0.004 |
Ames | 0.051 |
ROA | 0 |
SkinSen | 0.926 |
Carcinogencity | 0.001 |
EI | 0.903 |
Respiratory | 0 |
NR-Aromatase | 0.303 |
Antiviral | Yes |
Prediction | 0.707597 |