Chemoinformaics analysis of 2,4,6-Tri-O-galloyl-D-glucose


Molecular Weight 636.471 nRot 11
Heavy Atom Molecular Weight 612.279 nRig 18
Exact Molecular Weight 636.096 nRing 3
Solubility: LogS -4.82 nHRing 0
Solubility: LogP 2.788 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 45 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 18 APOL 75.529
nHD 11 BPOL 32.757
QED 0.586
Synth 2.059
Natural Product Likeliness 0.591
NR-PPAR-gamma 0.016
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.096
Pgp-sub 0
HIA 0.005
CACO-2 -4.715
MDCK 0.0000175
BBB 0.331
PPB 0.949814
VDSS 1.148
FU 0.028076
CYP1A2-inh 0.965
CYP1A2-sub 0.485
CYP2c19-inh 0.462
CYP2c19-sub 0.117
CYP2c9-inh 0.474
CYP2c9-sub 0.493
CYP2d6-inh 0.057
CYP2d6-sub 0.493
CYP3a4-inh 0.526
CYP3a4-sub 0.17
CL 3.87
T12 0.069
hERG 0.035
Ames 0.938
ROA 0.564
SkinSen 0.141
Carcinogencity 0.927
EI 0.982
Respiratory 0.379
NR-Aromatase 0.841
Antiviral Yes
Prediction 0.655249