Chemoinformaics analysis of Polyphyllin A
Molecular Weight | 576.771 | nRot | 3 |
Heavy Atom Molecular Weight | 524.355 | nRig | 36 |
Exact Molecular Weight | 576.366 | nRing | 7 |
Solubility: LogS | -4.233 | nHRing | 3 |
Solubility: LogP | 3.615 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 93 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 96.1992 |
nHD | 4 | BPOL | 59.1108 |
QED | 0.377 |
Synth | 5.725 |
Natural Product Likeliness | 3.173 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 0.005 |
HIA | 0.056 |
CACO-2 | -4.845 |
MDCK | 0.0000496 |
BBB | 0.047 |
PPB | 0.96951 |
VDSS | 1.102 |
FU | 0.0309596 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.334 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.835 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.085 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.516 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.146 |
CL | 11.514 |
T12 | 0.035 |
hERG | 0.019 |
Ames | 0.117 |
ROA | 0.9 |
SkinSen | 0.023 |
Carcinogencity | 0.123 |
EI | 0.005 |
Respiratory | 0.361 |
NR-Aromatase | 0.659 |
Antiviral | No |
Prediction | 0.621134 |