Chemoinformaics analysis of MESOXALIC-ACID
Molecular Weight | 86.09 | nRot | 1 |
Heavy Atom Molecular Weight | 80.042 | nRig | 2 |
Exact Molecular Weight | 86.0368 | nRing | 0 |
Solubility: LogS | 0.208 | nHRing | 0 |
Solubility: LogP | 0.832 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 12 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 12.2848 |
nHD | 1 | BPOL | 6.88724 |
QED | 0.475 |
Synth | 2.106 |
Natural Product Likeliness | 1.054 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.787 |
MDCK | 0.000233245 |
BBB | 0.376 |
PPB | 0.275929 |
VDSS | 0.318 |
FU | 0.708852 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.07 |
CL | 5.66 |
T12 | 0.862 |
hERG | 0.014 |
Ames | 0.014 |
ROA | 0.635 |
SkinSen | 0.787 |
Carcinogencity | 0.089 |
EI | 0.995 |
Respiratory | 0.05 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.984427 |