Chemoinformaics analysis of PURPUREAGLYCOSIDE-B
Molecular Weight | 943.09 | nRot | 10 |
Heavy Atom Molecular Weight | 868.498 | nRig | 49 |
Exact Molecular Weight | 942.482 | nRing | 9 |
Solubility: LogS | -2.127 | nHRing | 5 |
Solubility: LogP | -0.309 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 140 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 66 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 74 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 47 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 19 | APOL | 143.071 |
nHD | 9 | BPOL | 90.7293 |
QED | 0.147 |
Synth | 6.646 |
Natural Product Likeliness | 2.068 |
NR-PPAR-gamma | 0.673 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0.076 |
HIA | 0.887 |
CACO-2 | -6.188 |
MDCK | 0.00023397 |
BBB | 0.061 |
PPB | 0.804984 |
VDSS | 0.06 |
FU | 0.106677 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.213 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.328 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.136 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.167 |
CL | 6.209 |
T12 | 0.024 |
hERG | 0.196 |
Ames | 0.106 |
ROA | 0.999 |
SkinSen | 0.013 |
Carcinogencity | 0.089 |
EI | 0.002 |
Respiratory | 0.115 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.838524 |