Chemoinformaics analysis of Puerarol
Molecular Weight | 404.462 | nRot | 5 |
Heavy Atom Molecular Weight | 380.27 | nRig | 23 |
Exact Molecular Weight | 404.162 | nRing | 4 |
Solubility: LogS | -3.882 | nHRing | 2 |
Solubility: LogP | 6.267 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 5 | No. of Arom Bond | 20 |
nHA | 5 | APOL | 61.763 |
nHD | 2 | BPOL | 28.417 |
QED | 0.299 |
Synth | 3.008 |
Natural Product Likeliness | 1.919 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.238 |
Pgp-sub | 0.972 |
HIA | 0.016 |
CACO-2 | -4.925 |
MDCK | 0.0000146 |
BBB | 0.008 |
PPB | 0.945977 |
VDSS | 0.376 |
FU | 0.0441089 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.963 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.896 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.856 |
CYP2d6-sub | 0.867 |
CYP3a4-inh | 0.46 |
CYP3a4-sub | 0.068 |
CL | 6.463 |
T12 | 0.209 |
hERG | 0.014 |
Ames | 0.045 |
ROA | 0.054 |
SkinSen | 0.921 |
Carcinogencity | 0.168 |
EI | 0.845 |
Respiratory | 0.176 |
NR-Aromatase | 0.905 |
Antiviral | No |
Prediction | 0.533222 |