Chemoinformaics analysis of 1,4,6-TRI-O-GALLOYL-BETA-D-GLUCOSE


Molecular Weight 636.471 nRot 7
Heavy Atom Molecular Weight 612.279 nRig 27
Exact Molecular Weight 636.096 nRing 4
Solubility: LogS -2.613 nHRing 1
Solubility: LogP 0.944 No. of Aliphatic Rings 1
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 1
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 1
No. of Carbon atom 27 No. of Saturated Rings 1
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 33.625
QED 0.09
Synth 4.313
Natural Product Likeliness 1.103
NR-PPAR-gamma 0.723
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.018
Pgp-sub 0.004
HIA 0.984
CACO-2 -6.898
MDCK 0.0000121
BBB 0.015
PPB 0.849319
VDSS 0.51
FU 0.188344
CYP1A2-inh 0.199
CYP1A2-sub 0.011
CYP2c19-inh 0.011
CYP2c19-sub 0.024
CYP2c9-inh 0.21
CYP2c9-sub 0.031
CYP2d6-inh 0.002
CYP2d6-sub 0.094
CYP3a4-inh 0.031
CYP3a4-sub 0.003
CL 11.408
T12 0.977
hERG 0.1
Ames 0.086
ROA 0
SkinSen 0.952
Carcinogencity 0.017
EI 0.902
Respiratory 0.003
NR-Aromatase 0.581
Antiviral Yes
Prediction 0.737167