Chemoinformaics analysis of (+)-Isolariciresinol monoglucoside
Molecular Weight | 522.547 | nRot | 7 |
Heavy Atom Molecular Weight | 488.275 | nRig | 23 |
Exact Molecular Weight | 522.21 | nRing | 4 |
Solubility: LogS | -2.109 | nHRing | 1 |
Solubility: LogP | 0.161 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 74.913 |
nHD | 7 | BPOL | 41.053 |
QED | 0.257 |
Synth | 4.689 |
Natural Product Likeliness | 1.795 |
NR-PPAR-gamma | 0.05 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.982 |
HIA | 0.919 |
CACO-2 | -6.214 |
MDCK | 0.0000141 |
BBB | 0.136 |
PPB | 0.940858 |
VDSS | 0.431 |
FU | 0.0896716 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.697 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.741 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.334 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.298 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.657 |
CL | 11.295 |
T12 | 0.844 |
hERG | 0.275 |
Ames | 0.081 |
ROA | 0.068 |
SkinSen | 0.268 |
Carcinogencity | 0.021 |
EI | 0.016 |
Respiratory | 0.678 |
NR-Aromatase | 0.872 |
Antiviral | Yes |
Prediction | 0.942136 |