Chemoinformaics analysis of 1,3,4-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 -2.368 nHRing 1
Solubility: LogP 1.131 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 0.521
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.07
Pgp-sub 0.006
HIA 0.965
CACO-2 -6.96
MDCK 0.0000162
BBB 0.019
PPB 0.856018
VDSS 0.503
FU 0.191847
CYP1A2-inh 0.527
CYP1A2-sub 0.01
CYP2c19-inh 0.017
CYP2c19-sub 0.024
CYP2c9-inh 0.44
CYP2c9-sub 0.038
CYP2d6-inh 0.005
CYP2d6-sub 0.09
CYP3a4-inh 0.032
CYP3a4-sub 0.002
CL 9.065
T12 0.967
hERG 0.3
Ames 0.083
ROA 0
SkinSen 0.966
Carcinogencity 0.01
EI 0.92
Respiratory 0.006
NR-Aromatase 0.482
Antiviral Yes
Prediction 0.737167