Chemoinformaics analysis of Xyloglucan Heptasaccharide
Molecular Weight | 1062.92 | nRot | 16 |
Heavy Atom Molecular Weight | 996.396 | nRig | 42 |
Exact Molecular Weight | 1062.35 | nRing | 7 |
Solubility: LogS | 1.72 | nHRing | 7 |
Solubility: LogP | -6.987 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 138 | No. of Aliphatic Hetero Cycles | 7 |
No. of Heavy Atom | 72 | No. of Aromatic Carbocycles | 0 |
nHetero | 33 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 66 | No. of Saturated Hetero Cycles | 7 |
No. of Carbon atom | 39 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 33 | No. of Arom Bond | 0 |
nHA | 33 | APOL | 135.604 |
nHD | 20 | BPOL | 88.7797 |
QED | 0.068 |
Synth | 6.391 |
Natural Product Likeliness | 1.055 |
NR-PPAR-gamma | 0.26 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.887 |
HIA | 1 |
CACO-2 | -6.372 |
MDCK | 0.00339451 |
BBB | 0.527 |
PPB | -0.0917991 |
VDSS | -0.935 |
FU | 0.516958 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.024 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.022 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | -1.969 |
T12 | 0.178 |
hERG | 0.02 |
Ames | 0.048 |
ROA | 0.036 |
SkinSen | 0 |
Carcinogencity | 0.004 |
EI | 0.003 |
Respiratory | 0 |
NR-Aromatase | 0.332 |
Antiviral | Yes |
Prediction | 0.685757 |