Chemoinformaics analysis of 2,5-Dimethyl-4-hydroxy-3(2H)-furanone


Molecular Weight 128.127 nRot 0
Heavy Atom Molecular Weight 120.063 nRig 5
Exact Molecular Weight 128.047 nRing 1
Solubility: LogS -0.687 nHRing 1
Solubility: LogP 0.897 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 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 3 No. of Arom Bond 0
nHA 3 APOL 17.7603
nHD 1 BPOL 10.6297
QED 0.553
Synth 2.975
Natural Product Likeliness 0.302
NR-PPAR-gamma 0.771
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.01
HIA 0.006
CACO-2 -4.785
MDCK 0.0000197
BBB 0.048
PPB 0.910091
VDSS 0.751
FU 0.180046
CYP1A2-inh 0.135
CYP1A2-sub 0.848
CYP2c19-inh 0.038
CYP2c19-sub 0.708
CYP2c9-inh 0.031
CYP2c9-sub 0.696
CYP2d6-inh 0.019
CYP2d6-sub 0.591
CYP3a4-inh 0.012
CYP3a4-sub 0.313
CL 17.829
T12 0.902
hERG 0.006
Ames 0.012
ROA 0.191
SkinSen 0.739
Carcinogencity 0.192
EI 0.955
Respiratory 0.136
NR-Aromatase 0.837
Antiviral No
Prediction 0.939761