Chemoinformaics analysis of QUERCETIN-3-BETA-D-GLUCOSIDE
Molecular Weight | 464.379 | nRot | 4 |
Heavy Atom Molecular Weight | 444.219 | nRig | 24 |
Exact Molecular Weight | 464.095 | nRing | 4 |
Solubility: LogS | -3.871 | nHRing | 2 |
Solubility: LogP | -0.17 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 58.0299 |
nHD | 8 | BPOL | 26.1401 |
QED | 0.229 |
Synth | 4.008 |
Natural Product Likeliness | 2.16 |
NR-PPAR-gamma | 0.919 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.572 |
HIA | 0.766 |
CACO-2 | -6.206 |
MDCK | 0.0000125 |
BBB | 0.044 |
PPB | 0.864122 |
VDSS | 0.904 |
FU | 0.151067 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.321 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.01 |
CL | 5.369 |
T12 | 0.842 |
hERG | 0.017 |
Ames | 0.809 |
ROA | 0.073 |
SkinSen | 0.163 |
Carcinogencity | 0.043 |
EI | 0.056 |
Respiratory | 0.025 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.876218 |