Chemoinformaics analysis of 2,5-Dimethyl-3(2H)-furanone


Molecular Weight 112.128 nRot 0
Heavy Atom Molecular Weight 104.064 nRig 5
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -0.77 nHRing 1
Solubility: LogP 1.642 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 0.553
Synth 2.644
Natural Product Likeliness -0.128
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.417
HIA 0.004
CACO-2 -4.513
MDCK 0.0000214
BBB 0.281
PPB 0.846826
VDSS 1.272
FU 0.309955
CYP1A2-inh 0.697
CYP1A2-sub 0.907
CYP2c19-inh 0.204
CYP2c19-sub 0.821
CYP2c9-inh 0.035
CYP2c9-sub 0.85
CYP2d6-inh 0.171
CYP2d6-sub 0.88
CYP3a4-inh 0.018
CYP3a4-sub 0.367
CL 15.558
T12 0.853
hERG 0.011
Ames 0.012
ROA 0.383
SkinSen 0.185
Carcinogencity 0.57
EI 0.989
Respiratory 0.27
NR-Aromatase 0.077
Antiviral No
Prediction 0.941861