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


Molecular Weight 112.128 nRot 0
Heavy Atom Molecular Weight 104.064 nRig 6
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -1.431 nHRing 1
Solubility: LogP 1.657 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 0.435
Synth 3.052
Natural Product Likeliness 3.217
NR-PPAR-gamma 0.091
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.309
MDCK 0.0000415
BBB 0.999
PPB 0.577924
VDSS 0.795
FU 0.626646
CYP1A2-inh 0.39
CYP1A2-sub 0.457
CYP2c19-inh 0.257
CYP2c19-sub 0.802
CYP2c9-inh 0.049
CYP2c9-sub 0.254
CYP2d6-inh 0.181
CYP2d6-sub 0.197
CYP3a4-inh 0.029
CYP3a4-sub 0.279
CL 9.155
T12 0.835
hERG 0.006
Ames 0.012
ROA 0.85
SkinSen 0.938
Carcinogencity 0.727
EI 0.99
Respiratory 0.775
NR-Aromatase 0.016
Antiviral No
Prediction 0.941861