Chemoinformaics analysis of Polyphyllin E
Molecular Weight | 1015.2 | nRot | 9 |
Heavy Atom Molecular Weight | 932.541 | nRig | 54 |
Exact Molecular Weight | 1014.54 | nRing | 10 |
Solubility: LogS | -2.76 | nHRing | 6 |
Solubility: LogP | 1.914 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 153 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 71 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 82 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 51 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 20 | No. of Arom Bond | 0 |
nHA | 20 | APOL | 155.887 |
nHD | 10 | BPOL | 99.623 |
QED | 0.137 |
Synth | 7.134 |
Natural Product Likeliness | 2.139 |
NR-PPAR-gamma | 0.026 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.413 |
Pgp-sub | 0.036 |
HIA | 0.984 |
CACO-2 | -5.9 |
MDCK | 0.000252873 |
BBB | 0.041 |
PPB | 0.757723 |
VDSS | -0.054 |
FU | 0.0892061 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.114 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.125 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.028 |
CL | 0.047 |
T12 | 0.013 |
hERG | 0.011 |
Ames | 0.094 |
ROA | 0.979 |
SkinSen | 0.001 |
Carcinogencity | 0.091 |
EI | 0.001 |
Respiratory | 0.067 |
NR-Aromatase | 0.542 |
Antiviral | Yes |
Prediction | 0.873785 |