Chemoinformaics analysis of QUERCETIN-3-GLUCOSYL-(1-3)-RHAMNOSYL-(1-6)-GALACTOSIDE
Molecular Weight | 772.662 | nRot | 9 |
Heavy Atom Molecular Weight | 732.342 | nRig | 36 |
Exact Molecular Weight | 772.206 | nRing | 6 |
Solubility: LogS | -2.299 | nHRing | 4 |
Solubility: LogP | -2.007 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 2 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 21 | No. of Arom Bond | 17 |
nHA | 21 | APOL | 98.6237 |
nHD | 13 | BPOL | 53.1483 |
QED | 0.093 |
Synth | 5.418 |
Natural Product Likeliness | 1.92 |
NR-PPAR-gamma | 0.939 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.986 |
HIA | 0.992 |
CACO-2 | -6.432 |
MDCK | 0.000132723 |
BBB | 0.257 |
PPB | 0.791668 |
VDSS | 0.579 |
FU | 0.287531 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.182 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.001 |
CL | 0.905 |
T12 | 0.412 |
hERG | 0.015 |
Ames | 0.589 |
ROA | 0.034 |
SkinSen | 0.015 |
Carcinogencity | 0.049 |
EI | 0.005 |
Respiratory | 0.006 |
NR-Aromatase | 0.903 |
Antiviral | Yes |
Prediction | 0.793101 |