Chemoinformaics analysis of Tetra-O-Galloyl Glucoside


Molecular Weight 788.576 nRot 9
Heavy Atom Molecular Weight 760.352 nRig 34
Exact Molecular Weight 788.107 nRing 5
Solubility: LogS -2.22 nHRing 1
Solubility: LogP 1.561 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 22 APOL 93.0942
nHD 13 BPOL 40.2418
QED 0.063
Synth 4.547
Natural Product Likeliness 0.84
NR-PPAR-gamma 0.54
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.153
Pgp-sub 0
HIA 0.996
CACO-2 -7.067
MDCK 0.00000921
BBB 0.004
PPB 0.831468
VDSS 0.394
FU 0.249643
CYP1A2-inh 0.382
CYP1A2-sub 0.009
CYP2c19-inh 0.011
CYP2c19-sub 0.017
CYP2c9-inh 0.32
CYP2c9-sub 0.017
CYP2d6-inh 0.001
CYP2d6-sub 0.07
CYP3a4-inh 0.023
CYP3a4-sub 0.002
CL 12.987
T12 0.982
hERG 0.077
Ames 0.057
ROA 0
SkinSen 0.967
Carcinogencity 0.012
EI 0.937
Respiratory 0.001
NR-Aromatase 0.463
Antiviral Yes
Prediction 0.791574