Chemoinformaics analysis of 2,5-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 -1.655 nHRing 0
Solubility: LogP 0.018 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 2.491
Natural Product Likeliness 1.126
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.094
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.476
MDCK 0.0000266
BBB 0.338
PPB 0.823018
VDSS 0.976
FU 0.0799166
CYP1A2-inh 0.979
CYP1A2-sub 0.932
CYP2c19-inh 0.782
CYP2c19-sub 0.79
CYP2c9-inh 0.196
CYP2c9-sub 0.445
CYP2d6-inh 0.564
CYP2d6-sub 0.183
CYP3a4-inh 0.111
CYP3a4-sub 0.24
CL 5.731
T12 0.795
hERG 0.006
Ames 0.571
ROA 0.862
SkinSen 0.961
Carcinogencity 0.824
EI 0.983
Respiratory 0.935
NR-Aromatase 0.423
Antiviral No
Prediction 0.904174