Chemoinformaics analysis of Quercetin 3-O-(6?-O-malonylglucoside)
Molecular Weight | 550.425 | nRot | 7 |
Heavy Atom Molecular Weight | 528.249 | nRig | 26 |
Exact Molecular Weight | 550.096 | nRing | 4 |
Solubility: LogS | -4.068 | nHRing | 2 |
Solubility: LogP | 0.208 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 15 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 66.7794 |
nHD | 8 | BPOL | 31.6186 |
QED | 0.105 |
Synth | 4.208 |
Natural Product Likeliness | 1.997 |
NR-PPAR-gamma | 0.948 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.82 |
HIA | 0.796 |
CACO-2 | -6.447 |
MDCK | 0.0000118 |
BBB | 0.016 |
PPB | 0.839032 |
VDSS | 0.543 |
FU | 0.169743 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.017 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.384 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.004 |
CL | 4.673 |
T12 | 0.962 |
hERG | 0.043 |
Ames | 0.798 |
ROA | 0.047 |
SkinSen | 0.153 |
Carcinogencity | 0.091 |
EI | 0.099 |
Respiratory | 0.026 |
NR-Aromatase | 0.242 |
Antiviral | Yes |
Prediction | 0.7541 |