Chemoinformaics analysis of Ellagic acid 4-O-xylopyranoside
Molecular Weight | 434.309 | nRot | 2 |
Heavy Atom Molecular Weight | 420.197 | nRig | 27 |
Exact Molecular Weight | 434.049 | nRing | 5 |
Solubility: LogS | -5.369 | nHRing | 3 |
Solubility: LogP | 0.283 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 19 |
nHA | 12 | APOL | 50.6891 |
nHD | 6 | BPOL | 22.7249 |
QED | 0.22 |
Synth | 4.749 |
Natural Product Likeliness | 1.296 |
NR-PPAR-gamma | 0.32 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.993 |
HIA | 0.598 |
CACO-2 | -6.146 |
MDCK | 0.0000248 |
BBB | 0.024 |
PPB | 0.723476 |
VDSS | 1.055 |
FU | 0.268386 |
CYP1A2-inh | 0.092 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.109 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.003 |
CL | 1.189 |
T12 | 0.755 |
hERG | 0 |
Ames | 0.633 |
ROA | 0.046 |
SkinSen | 0.601 |
Carcinogencity | 0.231 |
EI | 0.069 |
Respiratory | 0.04 |
NR-Aromatase | 0.67 |
Antiviral | Yes |
Prediction | 0.711971 |