Chemoinformaics analysis of Ellagic acid acetyl xyloside
Molecular Weight | 476.346 | nRot | 3 |
Heavy Atom Molecular Weight | 460.218 | nRig | 28 |
Exact Molecular Weight | 476.059 | nRing | 5 |
Solubility: LogS | -4.34 | 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 | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 19 |
nHA | 13 | APOL | 56.1647 |
nHD | 5 | BPOL | 27.3353 |
QED | 0.114 |
Synth | 4.328 |
Natural Product Likeliness | 1.957 |
NR-PPAR-gamma | 0.822 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.995 |
HIA | 0.902 |
CACO-2 | -6.223 |
MDCK | 0.0000361 |
BBB | 0.017 |
PPB | 0.723485 |
VDSS | 0.998 |
FU | 0.248626 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.026 |
CYP2c9-sub | 0.15 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.014 |
CL | 1.27 |
T12 | 0.824 |
hERG | 0.01 |
Ames | 0.192 |
ROA | 0.04 |
SkinSen | 0.308 |
Carcinogencity | 0.191 |
EI | 0.033 |
Respiratory | 0.014 |
NR-Aromatase | 0.653 |
Antiviral | Yes |
Prediction | 0.691577 |