Chemoinformaics analysis of 10-Dehydrogingerdione
Molecular Weight | 346.467 | nRot | 12 |
Heavy Atom Molecular Weight | 316.227 | nRig | 9 |
Exact Molecular Weight | 346.214 | nRing | 1 |
Solubility: LogS | -4.583 | nHRing | 0 |
Solubility: LogP | 4.58 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 58.2818 |
nHD | 2 | BPOL | 32.7002 |
QED | 0.307 |
Synth | 2.294 |
Natural Product Likeliness | 1.242 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.957 |
Pgp-sub | 0.007 |
HIA | 0.021 |
CACO-2 | -4.76 |
MDCK | 0.0000202 |
BBB | 0.556 |
PPB | 0.985465 |
VDSS | 0.257 |
FU | 0.00890075 |
CYP1A2-inh | 0.817 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.805 |
CYP2c19-sub | 0.408 |
CYP2c9-inh | 0.735 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.087 |
CYP2d6-sub | 0.863 |
CYP3a4-inh | 0.758 |
CYP3a4-sub | 0.226 |
CL | 10.477 |
T12 | 0.928 |
hERG | 0.07 |
Ames | 0.468 |
ROA | 0.375 |
SkinSen | 0.946 |
Carcinogencity | 0.527 |
EI | 0.956 |
Respiratory | 0.964 |
NR-Aromatase | 0.298 |
Antiviral | Yes |
Prediction | 0.822331 |