Chemoinformaics analysis of 4-Ethoxy-4-oxobutanoic acid
Molecular Weight | 146.142 | nRot | 4 |
Heavy Atom Molecular Weight | 136.062 | nRig | 2 |
Exact Molecular Weight | 146.058 | nRing | 0 |
Solubility: LogS | 0.029 | nHRing | 0 |
Solubility: LogP | 0.276 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 19.8959 |
nHD | 1 | BPOL | 13.5041 |
QED | 0.583 |
Synth | 1.635 |
Natural Product Likeliness | 0.165 |
NR-PPAR-gamma | 0.301 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -5.375 |
MDCK | 0.00145723 |
BBB | 0.734 |
PPB | 0.22399 |
VDSS | 0.218 |
FU | 0.735843 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.09 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.191 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.065 |
CL | 8.818 |
T12 | 0.876 |
hERG | 0.01 |
Ames | 0.019 |
ROA | 0.005 |
SkinSen | 0.14 |
Carcinogencity | 0.078 |
EI | 0.979 |
Respiratory | 0.027 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.964692 |