Chemoinformaics analysis of Papyriogenin E
Molecular Weight | 470.694 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 470.34 | nRing | 5 |
Solubility: LogS | -4.417 | nHRing | 0 |
Solubility: LogP | 4.847 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 83.9805 |
nHD | 3 | BPOL | 47.0155 |
QED | 0.431 |
Synth | 5.049 |
Natural Product Likeliness | 3.035 |
NR-PPAR-gamma | 0.635 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.287 |
Pgp-sub | 0.002 |
HIA | 0.012 |
CACO-2 | -5.402 |
MDCK | 0.0000222 |
BBB | 0.028 |
PPB | 0.963656 |
VDSS | 0.702 |
FU | 0.0424526 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.184 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.895 |
CYP2c9-inh | 0.192 |
CYP2c9-sub | 0.776 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.313 |
CYP3a4-sub | 0.681 |
CL | 1.521 |
T12 | 0.154 |
hERG | 0.056 |
Ames | 0.041 |
ROA | 0.689 |
SkinSen | 0.067 |
Carcinogencity | 0.013 |
EI | 0.053 |
Respiratory | 0.964 |
NR-Aromatase | 0.787 |
Antiviral | Yes |
Prediction | 0.751582 |