Chemoinformaics analysis of Polyphyllin F
Molecular Weight | 1015.2 | nRot | 9 |
Heavy Atom Molecular Weight | 932.541 | nRig | 54 |
Exact Molecular Weight | 1014.54 | nRing | 10 |
Solubility: LogS | -2.796 | nHRing | 6 |
Solubility: LogP | 1.982 | 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 | 7.128 |
Natural Product Likeliness | 2.112 |
NR-PPAR-gamma | 0.025 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.428 |
Pgp-sub | 0.034 |
HIA | 0.983 |
CACO-2 | -5.901 |
MDCK | 0.000248593 |
BBB | 0.044 |
PPB | 0.758362 |
VDSS | -0.062 |
FU | 0.0889011 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.112 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.116 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.124 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.028 |
CL | 0.017 |
T12 | 0.013 |
hERG | 0.012 |
Ames | 0.096 |
ROA | 0.982 |
SkinSen | 0.001 |
Carcinogencity | 0.081 |
EI | 0.001 |
Respiratory | 0.078 |
NR-Aromatase | 0.539 |
Antiviral | Yes |
Prediction | 0.860883 |