Chemoinformaics analysis of PYRUVIC-ACID
Molecular Weight | 88.062 | nRot | 1 |
Heavy Atom Molecular Weight | 84.03 | nRig | 2 |
Exact Molecular Weight | 88.016 | nRing | 0 |
Solubility: LogS | 0.575 | nHRing | 0 |
Solubility: LogP | -0.496 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 10 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 10.0832 |
nHD | 1 | BPOL | 5.74883 |
QED | 0.446 |
Synth | 1.842 |
Natural Product Likeliness | 0.612 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.026 |
CACO-2 | -5.232 |
MDCK | 0.000557292 |
BBB | 0.325 |
PPB | 0.223138 |
VDSS | 0.208 |
FU | 0.647268 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.095 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.354 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.182 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.065 |
CL | 3.077 |
T12 | 0.859 |
hERG | 0.018 |
Ames | 0.036 |
ROA | 0.032 |
SkinSen | 0.653 |
Carcinogencity | 0.022 |
EI | 0.996 |
Respiratory | 0.06 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.88085 |