Chemoinformaics analysis of 2,6-Dimethylhydroquinone


Molecular Weight 138.166 nRot 0
Heavy Atom Molecular Weight 128.086 nRig 6
Exact Molecular Weight 138.068 nRing 1
Solubility: LogS -0.603 nHRing 0
Solubility: LogP 1.418 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 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 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 21.6319
nHD 2 BPOL 10.0321
QED 0.536
Synth 2.011
Natural Product Likeliness 0.755
NR-PPAR-gamma 0.023
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.558
HIA 0.005
CACO-2 -4.583
MDCK 0.0000156
BBB 0.141
PPB 0.819434
VDSS 0.517
FU 0.130182
CYP1A2-inh 0.78
CYP1A2-sub 0.928
CYP2c19-inh 0.139
CYP2c19-sub 0.31
CYP2c9-inh 0.055
CYP2c9-sub 0.811
CYP2d6-inh 0.25
CYP2d6-sub 0.854
CYP3a4-inh 0.047
CYP3a4-sub 0.233
CL 17.427
T12 0.925
hERG 0.026
Ames 0.027
ROA 0.581
SkinSen 0.944
Carcinogencity 0.331
EI 0.978
Respiratory 0.268
NR-Aromatase 0.031
Antiviral No
Prediction 0.901072