Chemoinformaics analysis of PIPERONYLACROLEIN
Molecular Weight | 190.198 | nRot | 3 |
Heavy Atom Molecular Weight | 180.118 | nRig | 12 |
Exact Molecular Weight | 190.063 | nRing | 2 |
Solubility: LogS | -2.892 | nHRing | 1 |
Solubility: LogP | 1.776 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 27.4439 |
nHD | 0 | BPOL | 14.3721 |
QED | 0.681 |
Synth | 2.246 |
Natural Product Likeliness | 0.509 |
NR-PPAR-gamma | 0.834 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.514 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.577 |
MDCK | 0.0000357 |
BBB | 0.764 |
PPB | 0.87368 |
VDSS | 0.95 |
FU | 0.0851395 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.278 |
CYP2c19-inh | 0.836 |
CYP2c19-sub | 0.674 |
CYP2c9-inh | 0.392 |
CYP2c9-sub | 0.843 |
CYP2d6-inh | 0.871 |
CYP2d6-sub | 0.719 |
CYP3a4-inh | 0.872 |
CYP3a4-sub | 0.574 |
CL | 15.644 |
T12 | 0.78 |
hERG | 0.018 |
Ames | 0.494 |
ROA | 0.651 |
SkinSen | 0.851 |
Carcinogencity | 0.85 |
EI | 0.827 |
Respiratory | 0.956 |
NR-Aromatase | 0.027 |
Antiviral | No |
Prediction | 0.676509 |