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


Molecular Weight 112.128 nRot 0
Heavy Atom Molecular Weight 104.064 nRig 5
Exact Molecular Weight 112.052 nRing 1
Solubility: LogS -0.697 nHRing 1
Solubility: LogP 1.356 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 2.836
Natural Product Likeliness 0.266
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.021
HIA 0.004
CACO-2 -4.574
MDCK 0.0000228
BBB 0.261
PPB 0.869503
VDSS 1.167
FU 0.235273
CYP1A2-inh 0.367
CYP1A2-sub 0.829
CYP2c19-inh 0.05
CYP2c19-sub 0.562
CYP2c9-inh 0.023
CYP2c9-sub 0.733
CYP2d6-inh 0.016
CYP2d6-sub 0.842
CYP3a4-inh 0.007
CYP3a4-sub 0.263
CL 13.855
T12 0.852
hERG 0.003
Ames 0.008
ROA 0.116
SkinSen 0.337
Carcinogencity 0.861
EI 0.948
Respiratory 0.124
NR-Aromatase 0.014
Antiviral No
Prediction 0.941861