Chemoinformaics analysis of Nystose
Molecular Weight | 666.579 | nRot | 13 |
Heavy Atom Molecular Weight | 624.243 | nRig | 21 |
Exact Molecular Weight | 666.222 | nRing | 4 |
Solubility: LogS | -0.137 | nHRing | 4 |
Solubility: LogP | -3.71 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 24 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 21 | No. of Arom Bond | 0 |
nHA | 21 | APOL | 84.9273 |
nHD | 14 | BPOL | 54.2867 |
QED | 0.087 |
Synth | 5.706 |
Natural Product Likeliness | 1.17 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.936 |
HIA | 1 |
CACO-2 | -6.643 |
MDCK | 0.00037544 |
BBB | 0.266 |
PPB | 0.186147 |
VDSS | 0.121 |
FU | 0.533165 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.023 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.045 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 1.185 |
T12 | 0.889 |
hERG | 0.586 |
Ames | 0.05 |
ROA | 0 |
SkinSen | 0.727 |
Carcinogencity | 0.007 |
EI | 0.012 |
Respiratory | 0.001 |
NR-Aromatase | 0.242 |
Antiviral | Yes |
Prediction | 0.709814 |