Chemoinformaics analysis of Pierardine
Molecular Weight | 219.284 | nRot | 4 |
Heavy Atom Molecular Weight | 202.148 | nRig | 11 |
Exact Molecular Weight | 219.126 | nRing | 2 |
Solubility: LogS | -2.118 | nHRing | 1 |
Solubility: LogP | 2.177 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 35.7495 |
nHD | 0 | BPOL | 21.3685 |
QED | 0.727 |
Synth | 2.698 |
Natural Product Likeliness | 0.352 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.036 |
Pgp-sub | 0.025 |
HIA | 0.006 |
CACO-2 | -4.569 |
MDCK | 0.0000441 |
BBB | 0.928 |
PPB | 0.226426 |
VDSS | 3.403 |
FU | 0.72924 |
CYP1A2-inh | 0.157 |
CYP1A2-sub | 0.913 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.614 |
CYP2d6-inh | 0.731 |
CYP2d6-sub | 0.916 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.564 |
CL | 11.56 |
T12 | 0.131 |
hERG | 0.17 |
Ames | 0.548 |
ROA | 0.869 |
SkinSen | 0.634 |
Carcinogencity | 0.214 |
EI | 0.074 |
Respiratory | 0.928 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.6205 |