Chemoinformaics analysis of QUERCETIN-3-O-BETA-D-GLUCURONIDE
Molecular Weight | 478.362 | nRot | 4 |
Heavy Atom Molecular Weight | 460.218 | nRig | 25 |
Exact Molecular Weight | 478.075 | nRing | 4 |
Solubility: LogS | -4.075 | nHRing | 2 |
Solubility: LogP | 0.447 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 13 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 57.4983 |
nHD | 8 | BPOL | 25.0017 |
QED | 0.223 |
Synth | 4.073 |
Natural Product Likeliness | 1.959 |
NR-PPAR-gamma | 0.933 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.205 |
HIA | 0.667 |
CACO-2 | -6.486 |
MDCK | 0.0000122 |
BBB | 0.023 |
PPB | 0.870231 |
VDSS | 0.723 |
FU | 0.1412 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.022 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.257 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.002 |
CL | 1.889 |
T12 | 0.927 |
hERG | 0.008 |
Ames | 0.433 |
ROA | 0.074 |
SkinSen | 0.064 |
Carcinogencity | 0.042 |
EI | 0.025 |
Respiratory | 0.024 |
NR-Aromatase | 0.735 |
Antiviral | Yes |
Prediction | 0.816682 |