Chemoinformaics analysis of Quercetin-3-(Beta-D-Galactofuranosyl-6-Beta-L-Rhamnopyranoside)
Molecular Weight | 610.521 | nRot | 6 |
Heavy Atom Molecular Weight | 580.281 | nRig | 30 |
Exact Molecular Weight | 610.153 | nRing | 5 |
Solubility: LogS | -4.146 | nHRing | 3 |
Solubility: LogP | 0.127 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 77.9258 |
nHD | 10 | BPOL | 39.6442 |
QED | 0.14 |
Synth | 4.783 |
Natural Product Likeliness | 2.015 |
NR-PPAR-gamma | 0.403 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.01 |
Pgp-sub | 0.998 |
HIA | 0.861 |
CACO-2 | -6.453 |
MDCK | 0.0000176 |
BBB | 0.043 |
PPB | 0.876149 |
VDSS | 0.673 |
FU | 0.157798 |
CYP1A2-inh | 0.12 |
CYP1A2-sub | 0.041 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.153 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.002 |
CL | 1.22 |
T12 | 0.689 |
hERG | 0.247 |
Ames | 0.857 |
ROA | 0.041 |
SkinSen | 0.942 |
Carcinogencity | 0.036 |
EI | 0.396 |
Respiratory | 0.023 |
NR-Aromatase | 0.826 |
Antiviral | Yes |
Prediction | 0.82405 |