Chemoinformaics analysis of PONASTEROSIDE-A
Molecular Weight | 626.784 | nRot | 8 |
Heavy Atom Molecular Weight | 572.352 | nRig | 27 |
Exact Molecular Weight | 626.367 | nRing | 5 |
Solubility: LogS | -2.402 | nHRing | 1 |
Solubility: LogP | 1.573 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 99.9388 |
nHD | 8 | BPOL | 58.5132 |
QED | 0.177 |
Synth | 5.682 |
Natural Product Likeliness | 2.996 |
NR-PPAR-gamma | 0.54 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.042 |
HIA | 0.948 |
CACO-2 | -5.348 |
MDCK | 0.0000997 |
BBB | 0.124 |
PPB | 0.793893 |
VDSS | 0.548 |
FU | 0.132782 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.715 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.273 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.098 |
CL | 1.243 |
T12 | 0.088 |
hERG | 0.039 |
Ames | 0.18 |
ROA | 0.907 |
SkinSen | 0.017 |
Carcinogencity | 0.021 |
EI | 0.004 |
Respiratory | 0.449 |
NR-Aromatase | 0.878 |
Antiviral | Yes |
Prediction | 0.708935 |