Chemoinformaics analysis of Gingerdione
Molecular Weight | 292.375 | nRot | 10 |
Heavy Atom Molecular Weight | 268.183 | nRig | 8 |
Exact Molecular Weight | 292.167 | nRing | 1 |
Solubility: LogS | -2.723 | nHRing | 0 |
Solubility: LogP | 2.739 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 47.601 |
nHD | 1 | BPOL | 27.549 |
QED | 0.53 |
Synth | 2.146 |
Natural Product Likeliness | 1.156 |
NR-PPAR-gamma | 0.969 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.936 |
Pgp-sub | 0.481 |
HIA | 0.029 |
CACO-2 | -4.743 |
MDCK | 0.0000259 |
BBB | 0.619 |
PPB | 0.734974 |
VDSS | 0.8 |
FU | 0.129304 |
CYP1A2-inh | 0.733 |
CYP1A2-sub | 0.937 |
CYP2c19-inh | 0.872 |
CYP2c19-sub | 0.525 |
CYP2c9-inh | 0.818 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.259 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.619 |
CYP3a4-sub | 0.239 |
CL | 11.78 |
T12 | 0.942 |
hERG | 0.052 |
Ames | 0.506 |
ROA | 0.061 |
SkinSen | 0.858 |
Carcinogencity | 0.038 |
EI | 0.976 |
Respiratory | 0.899 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.731201 |