Chemoinformaics analysis of QUERCETIN-3-O-BETA-D-XYLOPYRANOSIDE
Molecular Weight | 434.353 | nRot | 3 |
Heavy Atom Molecular Weight | 416.209 | nRig | 24 |
Exact Molecular Weight | 434.085 | nRing | 4 |
Solubility: LogS | -4.028 | nHRing | 2 |
Solubility: LogP | 0.382 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | 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 | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 54.2243 |
nHD | 7 | BPOL | 24.1337 |
QED | 0.277 |
Synth | 3.931 |
Natural Product Likeliness | 2.042 |
NR-PPAR-gamma | 0.948 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.642 |
HIA | 0.661 |
CACO-2 | -6.164 |
MDCK | 0.00000543 |
BBB | 0.025 |
PPB | 0.892678 |
VDSS | 0.875 |
FU | 0.126139 |
CYP1A2-inh | 0.118 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.347 |
CYP2d6-inh | 0.11 |
CYP2d6-sub | 0.18 |
CYP3a4-inh | 0.081 |
CYP3a4-sub | 0.013 |
CL | 5.229 |
T12 | 0.825 |
hERG | 0.018 |
Ames | 0.836 |
ROA | 0.066 |
SkinSen | 0.316 |
Carcinogencity | 0.059 |
EI | 0.333 |
Respiratory | 0.03 |
NR-Aromatase | 0.894 |
Antiviral | Yes |
Prediction | 0.853929 |