Chemoinformaics analysis of 4,4-DIMETHYLOXOLANE-2,3-DIONE


Molecular Weight 128.127 nRot 0
Heavy Atom Molecular Weight 120.063 nRig 6
Exact Molecular Weight 128.047 nRing 1
Solubility: LogS -3.007 nHRing 1
Solubility: LogP 2.143 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 1
No. of Carbon atom 6 No. of Saturated Rings 1
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 0 BPOL 11.4977
QED 0.554
Synth 3.171
Natural Product Likeliness 0.934
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.027
Pgp-sub 0.001
HIA 0.017
CACO-2 -5.11
MDCK 0.00000945
BBB 0.892
PPB 0.664729
VDSS 0.315
FU 0.235011
CYP1A2-inh 0.043
CYP1A2-sub 0.613
CYP2c19-inh 0.027
CYP2c19-sub 0.178
CYP2c9-inh 0.038
CYP2c9-sub 0.939
CYP2d6-inh 0.004
CYP2d6-sub 0.57
CYP3a4-inh 0.006
CYP3a4-sub 0.048
CL 12.918
T12 0.883
hERG 0.007
Ames 0.023
ROA 0.033
SkinSen 0.882
Carcinogencity 0.82
EI 0.972
Respiratory 0.254
NR-Aromatase 0.018
Antiviral No
Prediction 0.940761