Chemoinformaics analysis of Prosapogenin A
Molecular Weight | 722.913 | nRot | 5 |
Heavy Atom Molecular Weight | 660.417 | nRig | 42 |
Exact Molecular Weight | 722.424 | nRing | 8 |
Solubility: LogS | -4.281 | nHRing | 4 |
Solubility: LogP | 3.533 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 39 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 116.095 |
nHD | 6 | BPOL | 72.6148 |
QED | 0.229 |
Synth | 6.205 |
Natural Product Likeliness | 2.985 |
NR-PPAR-gamma | 0.21 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.893 |
Pgp-sub | 0.855 |
HIA | 0.826 |
CACO-2 | -5.653 |
MDCK | 0.0000567 |
BBB | 0.012 |
PPB | 0.830189 |
VDSS | 0.378 |
FU | 0.0578594 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.883 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.423 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.007 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.1 |
CYP3a4-inh | 0.087 |
CYP3a4-sub | 0.076 |
CL | 1.714 |
T12 | 0.578 |
hERG | 0.959 |
Ames | 0.277 |
ROA | 0.13 |
SkinSen | 0.926 |
Carcinogencity | 0.43 |
EI | 0.012 |
Respiratory | 0.983 |
NR-Aromatase | 0.583 |
Antiviral | Yes |
Prediction | 0.867736 |