Chemoinformaics analysis of Poliumoside
Molecular Weight | 770.734 | nRot | 12 |
Heavy Atom Molecular Weight | 724.366 | nRig | 32 |
Exact Molecular Weight | 770.263 | nRing | 5 |
Solubility: LogS | -1.687 | nHRing | 3 |
Solubility: LogP | -0.838 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 2 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 35 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 19 | No. of Arom Bond | 12 |
nHA | 19 | APOL | 104.36 |
nHD | 11 | BPOL | 59.1675 |
QED | 0.062 |
Synth | 5.356 |
Natural Product Likeliness | 1.469 |
NR-PPAR-gamma | 0.963 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.97 |
HIA | 0.999 |
CACO-2 | -6.495 |
MDCK | 0.000165365 |
BBB | 0.182 |
PPB | 0.920527 |
VDSS | 0.178 |
FU | 0.181977 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.012 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.557 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.161 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.007 |
CL | 0.311 |
T12 | 0.542 |
hERG | 0.016 |
Ames | 0.239 |
ROA | 0.087 |
SkinSen | 0.147 |
Carcinogencity | 0.071 |
EI | 0.004 |
Respiratory | 0.01 |
NR-Aromatase | 0.893 |
Antiviral | Yes |
Prediction | 0.705873 |