Chemoinformaics analysis of Quercetin-3, 4-O-diglucoside
Molecular Weight | 626.52 | nRot | 7 |
Heavy Atom Molecular Weight | 596.28 | nRig | 30 |
Exact Molecular Weight | 626.148 | nRing | 5 |
Solubility: LogS | -3.738 | nHRing | 3 |
Solubility: LogP | -1.445 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | 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 | 17 | No. of Arom Bond | 17 |
nHA | 17 | APOL | 78.7278 |
nHD | 11 | BPOL | 39.6442 |
QED | 0.124 |
Synth | 4.775 |
Natural Product Likeliness | 1.643 |
NR-PPAR-gamma | 0.679 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.982 |
HIA | 0.946 |
CACO-2 | -6.427 |
MDCK | 0.0000979 |
BBB | 0.314 |
PPB | 0.774171 |
VDSS | 0.711 |
FU | 0.230672 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.158 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.002 |
CL | 1.403 |
T12 | 0.51 |
hERG | 0.026 |
Ames | 0.664 |
ROA | 0.043 |
SkinSen | 0.015 |
Carcinogencity | 0.04 |
EI | 0.006 |
Respiratory | 0.008 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.828963 |