Chemoinformaics analysis of Gingerenone – A
Molecular Weight | 356.418 | nRot | 9 |
Heavy Atom Molecular Weight | 332.226 | nRig | 14 |
Exact Molecular Weight | 356.162 | nRing | 2 |
Solubility: LogS | -3.45 | nHRing | 0 |
Solubility: LogP | 2.689 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 55.083 |
nHD | 2 | BPOL | 28.417 |
QED | 0.668 |
Synth | 2.457 |
Natural Product Likeliness | 1.089 |
NR-PPAR-gamma | 0.903 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.303 |
Pgp-sub | 0.008 |
HIA | 0.012 |
CACO-2 | -4.758 |
MDCK | 0.0000207 |
BBB | 0.085 |
PPB | 0.979698 |
VDSS | 0.584 |
FU | 0.0174207 |
CYP1A2-inh | 0.874 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.889 |
CYP2c19-sub | 0.122 |
CYP2c9-inh | 0.862 |
CYP2c9-sub | 0.934 |
CYP2d6-inh | 0.909 |
CYP2d6-sub | 0.936 |
CYP3a4-inh | 0.867 |
CYP3a4-sub | 0.304 |
CL | 15.802 |
T12 | 0.941 |
hERG | 0.037 |
Ames | 0.084 |
ROA | 0.031 |
SkinSen | 0.287 |
Carcinogencity | 0.754 |
EI | 0.447 |
Respiratory | 0.131 |
NR-Aromatase | 0.176 |
Antiviral | Yes |
Prediction | 0.654726 |