Chemoinformaics analysis of PIPERONYLIC-ACID
Molecular Weight | 166.132 | nRot | 1 |
Heavy Atom Molecular Weight | 160.084 | nRig | 11 |
Exact Molecular Weight | 166.027 | nRing | 2 |
Solubility: LogS | -2.528 | nHRing | 1 |
Solubility: LogP | 1.788 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 20.5688 |
nHD | 1 | BPOL | 10.3592 |
QED | 0.679 |
Synth | 1.694 |
Natural Product Likeliness | 0.056 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.96 |
MDCK | 0.0000162 |
BBB | 0.362 |
PPB | 0.768894 |
VDSS | 0.278 |
FU | 0.259419 |
CYP1A2-inh | 0.369 |
CYP1A2-sub | 0.218 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.082 |
CYP2c9-sub | 0.118 |
CYP2d6-inh | 0.169 |
CYP2d6-sub | 0.153 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.088 |
CL | 9.023 |
T12 | 0.888 |
hERG | 0.042 |
Ames | 0.029 |
ROA | 0.078 |
SkinSen | 0.237 |
Carcinogencity | 0.842 |
EI | 0.974 |
Respiratory | 0.115 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.813454 |