Chemoinformaics analysis of 2,6-Dimethylbenzoquinone


Molecular Weight 136.15 nRot 0
Heavy Atom Molecular Weight 128.086 nRig 8
Exact Molecular Weight 136.052 nRing 1
Solubility: LogS -1.635 nHRing 0
Solubility: LogP 1.223 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 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 8 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 20.2983
nHD 0 BPOL 9.76166
QED 0.466
Synth 2.489
Natural Product Likeliness 1.056
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.012
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.266
MDCK 0.0000291
BBB 0.142
PPB 0.840892
VDSS 1.804
FU 0.109889
CYP1A2-inh 0.891
CYP1A2-sub 0.874
CYP2c19-inh 0.565
CYP2c19-sub 0.615
CYP2c9-inh 0.228
CYP2c9-sub 0.225
CYP2d6-inh 0.691
CYP2d6-sub 0.12
CYP3a4-inh 0.009
CYP3a4-sub 0.241
CL 6.417
T12 0.899
hERG 0.007
Ames 0.143
ROA 0.95
SkinSen 0.955
Carcinogencity 0.763
EI 0.992
Respiratory 0.942
NR-Aromatase 0.178
Antiviral No
Prediction 0.921458