Chemoinformaics analysis of Methyl pyruvate
Molecular Weight | 102.089 | nRot | 1 |
Heavy Atom Molecular Weight | 96.041 | nRig | 2 |
Exact Molecular Weight | 102.032 | nRing | 0 |
Solubility: LogS | 0.389 | nHRing | 0 |
Solubility: LogP | -0.084 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 13.0868 |
nHD | 0 | BPOL | 9.49124 |
QED | 0.338 |
Synth | 2.269 |
Natural Product Likeliness | 0.589 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.384 |
MDCK | 0.0000876 |
BBB | 0.985 |
PPB | 0.245237 |
VDSS | 0.388 |
FU | 0.707083 |
CYP1A2-inh | 0.538 |
CYP1A2-sub | 0.832 |
CYP2c19-inh | 0.186 |
CYP2c19-sub | 0.665 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.315 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.367 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.291 |
CL | 6.725 |
T12 | 0.834 |
hERG | 0.009 |
Ames | 0.325 |
ROA | 0.033 |
SkinSen | 0.843 |
Carcinogencity | 0.027 |
EI | 0.989 |
Respiratory | 0.287 |
NR-Aromatase | 0.016 |
Antiviral | No |
Prediction | 0.979309 |