Chemoinformaics analysis of 5-Ethyl-2(5H)-furanone


Molecular Weight 112.128 nRot 1
Heavy Atom Molecular Weight 104.064 nRig 5
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -0.927 nHRing 1
Solubility: LogP 1.673 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 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 2 No. of Arom Bond 0
nHA 2 APOL 16.9583
nHD 0 BPOL 10.6297
QED 0.597
Synth 2.974
Natural Product Likeliness 0.234
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.638
HIA 0.005
CACO-2 -4.54
MDCK 0.0000267
BBB 0.252
PPB 0.888551
VDSS 2.087
FU 0.235195
CYP1A2-inh 0.658
CYP1A2-sub 0.919
CYP2c19-inh 0.116
CYP2c19-sub 0.272
CYP2c9-inh 0.061
CYP2c9-sub 0.924
CYP2d6-inh 0.089
CYP2d6-sub 0.826
CYP3a4-inh 0.026
CYP3a4-sub 0.264
CL 11.161
T12 0.858
hERG 0.022
Ames 0.307
ROA 0.288
SkinSen 0.166
Carcinogencity 0.884
EI 0.987
Respiratory 0.448
NR-Aromatase 0.004
Antiviral No
Prediction 0.942861