Chemoinformaics analysis of KAEMPFERID
Molecular Weight | 516.815 | nRot | 8 |
Heavy Atom Molecular Weight | 480.527 | nRig | 18 |
Exact Molecular Weight | 516.182 | nRing | 3 |
Solubility: LogS | -8.231 | nHRing | 1 |
Solubility: LogP | 7.009 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 87.1565 |
nHD | 0 | BPOL | 91.9835 |
QED | 0.297 |
Synth | 3.123 |
Natural Product Likeliness | 0.39 |
NR-PPAR-gamma | 0.016 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.002 |
HIA | 0.731 |
CACO-2 | -4.695 |
MDCK | 0.000028 |
BBB | 0.001 |
PPB | 0.987434 |
VDSS | 4.89 |
FU | 0.0582244 |
CYP1A2-inh | 0.672 |
CYP1A2-sub | 0.989 |
CYP2c19-inh | 0.525 |
CYP2c19-sub | 0.687 |
CYP2c9-inh | 0.861 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.462 |
CYP3a4-sub | 0.441 |
CL | 2.579 |
T12 | 0.112 |
hERG | 0.036 |
Ames | 0.056 |
ROA | 0 |
SkinSen | 0.925 |
Carcinogencity | 0.024 |
EI | 0.841 |
Respiratory | 0.216 |
NR-Aromatase | 0.853 |
Antiviral | Yes |
Prediction | 0.887439 |