Chemoinformaics analysis of Polygonolide
Molecular Weight | 220.224 | nRot | 1 |
Heavy Atom Molecular Weight | 208.128 | nRig | 12 |
Exact Molecular Weight | 220.074 | nRing | 2 |
Solubility: LogS | -2.97 | nHRing | 1 |
Solubility: LogP | 2.653 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 31.2495 |
nHD | 1 | BPOL | 16.3785 |
QED | 0.799 |
Synth | 2.371 |
Natural Product Likeliness | 0.935 |
NR-PPAR-gamma | 0.659 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.09 |
HIA | 0.011 |
CACO-2 | -4.801 |
MDCK | 0.0000157 |
BBB | 0.061 |
PPB | 0.918583 |
VDSS | 0.674 |
FU | 0.0787956 |
CYP1A2-inh | 0.983 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.487 |
CYP2c19-sub | 0.673 |
CYP2c9-inh | 0.361 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.439 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.208 |
CL | 5.714 |
T12 | 0.437 |
hERG | 0.014 |
Ames | 0.204 |
ROA | 0.086 |
SkinSen | 0.573 |
Carcinogencity | 0.043 |
EI | 0.988 |
Respiratory | 0.287 |
NR-Aromatase | 0.739 |
Antiviral | No |
Prediction | 0.691568 |