Chemoinformaics analysis of 1,3,4,6-tetra-o-galloyl-beta-d-glucose


Molecular Weight 582.697 nRot 8
Heavy Atom Molecular Weight 544.393 nRig 6
Exact Molecular Weight 582.273 nRing 6
Solubility: LogS -2.356 nHRing 2
Solubility: LogP 3.1 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 81 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 35 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 24
No. of Oxygen atom 6 No. of Arom Bond 24
nHA 8 APOL 90.8001
nHD 4 BPOL 45.6099
QED 0.6
Synth 1.607
Natural Product Likeliness -1.123
NR-PPAR-gamma 0.044
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.002
CACO-2 -4.268
MDCK 0.0000226
BBB 0.963
PPB 0.839674
VDSS 2.476
FU 0.157391
CYP1A2-inh 0.936
CYP1A2-sub 0.803
CYP2c19-inh 0.459
CYP2c19-sub 0.303
CYP2c9-inh 0.153
CYP2c9-sub 0.672
CYP2d6-inh 0.026
CYP2d6-sub 0.362
CYP3a4-inh 0.042
CYP3a4-sub 0.22
CL 4.573
T12 0.533
hERG 0.065
Ames 0.017
ROA 0.363
SkinSen 0.765
Carcinogencity 0.09
EI 0.99
Respiratory 0.93
NR-Aromatase 0.037
Antiviral Yes
Prediction 0.825835