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


Molecular Weight 484.366 nRot 5
Heavy Atom Molecular Weight 464.206 nRig 20
Exact Molecular Weight 484.085 nRing 3
Solubility: LogS -1.87 nHRing 1
Solubility: LogP -0.15 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 54 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 34 No. of Aromatic Carbocycles 2
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 14 No. of Arom Bond 12
nHA 14 APOL 57.9639
nHD 9 BPOL 27.0081
QED 0.178
Synth 4.005
Natural Product Likeliness 1.344
NR-PPAR-gamma 0.814
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.093
HIA 0.948
CACO-2 -6.656
MDCK 0.0000219
BBB 0.106
PPB 0.879015
VDSS 0.495
FU 0.131203
CYP1A2-inh 0.098
CYP1A2-sub 0.015
CYP2c19-inh 0.012
CYP2c19-sub 0.036
CYP2c9-inh 0.028
CYP2c9-sub 0.059
CYP2d6-inh 0.008
CYP2d6-sub 0.123
CYP3a4-inh 0.025
CYP3a4-sub 0.004
CL 8.694
T12 0.966
hERG 0.114
Ames 0.127
ROA 0.002
SkinSen 0.917
Carcinogencity 0.022
EI 0.516
Respiratory 0.01
NR-Aromatase 0.338
Antiviral Yes
Prediction 0.68652