Chemoinformaics analysis of 1,3,6-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 -2.508 nHRing 1
Solubility: LogP 0.842 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 4.327
Natural Product Likeliness 1.076
NR-PPAR-gamma 0.727
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.019
Pgp-sub 0.004
HIA 0.986
CACO-2 -6.892
MDCK 0.0000118
BBB 0.015
PPB 0.849288
VDSS 0.51
FU 0.188672
CYP1A2-inh 0.251
CYP1A2-sub 0.01
CYP2c19-inh 0.013
CYP2c19-sub 0.024
CYP2c9-inh 0.235
CYP2c9-sub 0.032
CYP2d6-inh 0.003
CYP2d6-sub 0.097
CYP3a4-inh 0.032
CYP3a4-sub 0.002
CL 10.762
T12 0.975
hERG 0.103
Ames 0.083
ROA 0
SkinSen 0.952
Carcinogencity 0.014
EI 0.904
Respiratory 0.003
NR-Aromatase 0.593
Antiviral Yes
Prediction 0.737167