Chemoinformaics analysis of GLYOXAL
Molecular Weight | 58.036 | nRot | 1 |
Heavy Atom Molecular Weight | 56.02 | nRig | 2 |
Exact Molecular Weight | 58.0055 | nRing | 0 |
Solubility: LogS | 0.489 | nHRing | 0 |
Solubility: LogP | -0.714 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 6 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 2 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | 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 | 2 | APOL | 6.27759 |
nHD | 0 | BPOL | 3.74241 |
QED | 0.297 |
Synth | 3.181 |
Natural Product Likeliness | 0.793 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.016 |
CACO-2 | -4.402 |
MDCK | 0.00243743 |
BBB | 0.998 |
PPB | 0.20655 |
VDSS | 1.036 |
FU | 0.820693 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.169 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.088 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.348 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.37 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.105 |
CL | 4.471 |
T12 | 0.836 |
hERG | 0.007 |
Ames | 0.966 |
ROA | 0.949 |
SkinSen | 0.946 |
Carcinogencity | 0.906 |
EI | 0.991 |
Respiratory | 0.946 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.917667 |