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