Chemoinformaics analysis of 1,2,3,6-TETRAKIS-O-GALLOYL-BETA-D-GLUCOSE


Molecular Weight 788.576 nRot 9
Heavy Atom Molecular Weight 760.352 nRig 34
Exact Molecular Weight 788.107 nRing 5
Solubility: LogS -2.265 nHRing 1
Solubility: LogP 1.531 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 4.534
Natural Product Likeliness 0.846
NR-PPAR-gamma 0.543
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.129
Pgp-sub 0
HIA 0.997
CACO-2 -7.067
MDCK 0.00000944
BBB 0.004
PPB 0.831513
VDSS 0.391
FU 0.251471
CYP1A2-inh 0.397
CYP1A2-sub 0.007
CYP2c19-inh 0.011
CYP2c19-sub 0.016
CYP2c9-inh 0.355
CYP2c9-sub 0.018
CYP2d6-inh 0.001
CYP2d6-sub 0.073
CYP3a4-inh 0.023
CYP3a4-sub 0.002
CL 12.821
T12 0.982
hERG 0.079
Ames 0.054
ROA 0
SkinSen 0.966
Carcinogencity 0.012
EI 0.939
Respiratory 0.001
NR-Aromatase 0.447
Antiviral Yes
Prediction 0.789185