Chemoinformaics analysis of 2,6-Dimethoxy-1,4-benzoquinone


Molecular Weight 168.148 nRot 2
Heavy Atom Molecular Weight 160.084 nRig 8
Exact Molecular Weight 168.042 nRing 1
Solubility: LogS -1.976 nHRing 0
Solubility: LogP 0.006 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 4 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 4 No. of Arom Bond 0
nHA 4 APOL 21.9023
nHD 0 BPOL 13.2337
QED 0.552
Synth 2.52
Natural Product Likeliness 1.349
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.166
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.454
MDCK 0.0000246
BBB 0.265
PPB 0.840085
VDSS 0.938
FU 0.0645887
CYP1A2-inh 0.932
CYP1A2-sub 0.896
CYP2c19-inh 0.572
CYP2c19-sub 0.758
CYP2c9-inh 0.116
CYP2c9-sub 0.129
CYP2d6-inh 0.159
CYP2d6-sub 0.179
CYP3a4-inh 0.012
CYP3a4-sub 0.266
CL 5.793
T12 0.83
hERG 0.004
Ames 0.685
ROA 0.822
SkinSen 0.96
Carcinogencity 0.835
EI 0.973
Respiratory 0.877
NR-Aromatase 0.237
Antiviral No
Prediction 0.904174