Chemoinformaics analysis of KAEMPFEROL-3-GLUCOSIDE-7-RHAMNOSIDE
Molecular Weight | 598.554 | nRot | 6 |
Heavy Atom Molecular Weight | 564.282 | nRig | 29 |
Exact Molecular Weight | 598.19 | nRing | 5 |
Solubility: LogS | -1.936 | nHRing | 3 |
Solubility: LogP | -1.223 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 15 | APOL | 79.791 |
nHD | 10 | BPOL | 42.789 |
QED | 0.154 |
Synth | 5.099 |
Natural Product Likeliness | 1.851 |
NR-PPAR-gamma | 0.259 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.971 |
HIA | 0.938 |
CACO-2 | -6.536 |
MDCK | 0.000124096 |
BBB | 0.306 |
PPB | 0.740136 |
VDSS | 0.265 |
FU | 0.301867 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.304 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.221 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.012 |
CL | 1.438 |
T12 | 0.22 |
hERG | 0.019 |
Ames | 0.145 |
ROA | 0.082 |
SkinSen | 0.033 |
Carcinogencity | 0.403 |
EI | 0.006 |
Respiratory | 0.013 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.849631 |