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


Molecular Weight 636.471 nRot 8
Heavy Atom Molecular Weight 612.279 nRig 26
Exact Molecular Weight 636.096 nRing 4
Solubility: LogS -2.795 nHRing 1
Solubility: LogP 1.387 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 0.086
Synth 4.469
Natural Product Likeliness 0.956
NR-PPAR-gamma 0.704
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.036
Pgp-sub 0.004
HIA 0.975
CACO-2 -6.863
MDCK 0.00000702
BBB 0.018
PPB 0.859676
VDSS 0.532
FU 0.167993
CYP1A2-inh 0.168
CYP1A2-sub 0.023
CYP2c19-inh 0.013
CYP2c19-sub 0.023
CYP2c9-inh 0.417
CYP2c9-sub 0.028
CYP2d6-inh 0.002
CYP2d6-sub 0.099
CYP3a4-inh 0.076
CYP3a4-sub 0.008
CL 12.897
T12 0.973
hERG 0.165
Ames 0.139
ROA 0
SkinSen 0.963
Carcinogencity 0.012
EI 0.917
Respiratory 0.004
NR-Aromatase 0.61
Antiviral Yes
Prediction 0.720089