Chemoinformaics analysis of Quercetin 3-O-?-D-2?-Acetyl Glucuronide Methyl Ester
Molecular Weight | 492.389 | nRot | 4 |
Heavy Atom Molecular Weight | 472.229 | nRig | 25 |
Exact Molecular Weight | 492.09 | nRing | 4 |
Solubility: LogS | -4.003 | nHRing | 2 |
Solubility: LogP | 0.433 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | 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 | 22 | 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 | 13 | APOL | 60.5019 |
nHD | 7 | BPOL | 28.7441 |
QED | 0.183 |
Synth | 4.109 |
Natural Product Likeliness | 1.895 |
NR-PPAR-gamma | 0.933 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.646 |
HIA | 0.622 |
CACO-2 | -6.288 |
MDCK | 0.000015 |
BBB | 0.039 |
PPB | 0.845894 |
VDSS | 0.933 |
FU | 0.175391 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.383 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.178 |
CYP3a4-inh | 0.123 |
CYP3a4-sub | 0.013 |
CL | 5.436 |
T12 | 0.869 |
hERG | 0.012 |
Ames | 0.772 |
ROA | 0.042 |
SkinSen | 0.059 |
Carcinogencity | 0.023 |
EI | 0.029 |
Respiratory | 0.024 |
NR-Aromatase | 0.827 |
Antiviral | Yes |
Prediction | 0.850191 |