Chemoinformaics analysis of Pikuroside
Molecular Weight | 530.479 | nRot | 6 |
Heavy Atom Molecular Weight | 500.239 | nRig | 26 |
Exact Molecular Weight | 530.164 | nRing | 6 |
Solubility: LogS | -1.764 | nHRing | 4 |
Solubility: LogP | -0.838 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 23 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 69.6418 |
nHD | 7 | BPOL | 41.3802 |
QED | 0.185 |
Synth | 6.042 |
Natural Product Likeliness | 2.24 |
NR-PPAR-gamma | 0.07 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.853 |
HIA | 0.986 |
CACO-2 | -6.388 |
MDCK | 0.00016189 |
BBB | 0.444 |
PPB | 0.288623 |
VDSS | 0.356 |
FU | 0.535569 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.168 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.222 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.252 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.17 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.03 |
CL | 1.598 |
T12 | 0.464 |
hERG | 0.022 |
Ames | 0.191 |
ROA | 0.148 |
SkinSen | 0.007 |
Carcinogencity | 0.1 |
EI | 0.005 |
Respiratory | 0.015 |
NR-Aromatase | 0.2 |
Antiviral | Yes |
Prediction | 0.817729 |