Chemoinformaics analysis of Phosphoenolpyruvate
Molecular Weight | 168.041 | nRot | 3 |
Heavy Atom Molecular Weight | 163.001 | nRig | 4 |
Exact Molecular Weight | 167.982 | nRing | 0 |
Solubility: LogS | 0.415 | nHRing | 0 |
Solubility: LogP | -1.569 | No. of Aliphatic Rings | 0 |
Acid Count | 3 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 5 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 16.786 |
nHD | 3 | BPOL | 16.328 |
QED | 0.345 |
Synth | 4.954 |
Natural Product Likeliness | 0.834 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.857 |
CACO-2 | -5.753 |
MDCK | 0.0019991 |
BBB | 0.764 |
PPB | 0.222289 |
VDSS | 0.228 |
FU | 0.721615 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.06 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.259 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.011 |
CL | 1.872 |
T12 | 0.807 |
hERG | 0.005 |
Ames | 0.028 |
ROA | 0.013 |
SkinSen | 0.528 |
Carcinogencity | 0.047 |
EI | 0.993 |
Respiratory | 0.566 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.967833 |