Chemoinformaics analysis of 6-O-Galloylglucose


Molecular Weight 332.261 nRot 7
Heavy Atom Molecular Weight 316.133 nRig 8
Exact Molecular Weight 332.074 nRing 1
Solubility: LogS -0.922 nHRing 0
Solubility: LogP -1.294 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 40.3987
nHD 7 BPOL 19.5233
QED 0.21
Synth 3.562
Natural Product Likeliness 1.046
NR-PPAR-gamma 0.061
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.812
HIA 0.74
CACO-2 -6.252
MDCK 0.000325745
BBB 0.796
PPB 0.559056
VDSS 0.691
FU 0.498411
CYP1A2-inh 0.053
CYP1A2-sub 0.024
CYP2c19-inh 0.009
CYP2c19-sub 0.045
CYP2c9-inh 0.003
CYP2c9-sub 0.154
CYP2d6-inh 0.001
CYP2d6-sub 0.129
CYP3a4-inh 0.007
CYP3a4-sub 0.007
CL 8.221
T12 0.967
hERG 0.187
Ames 0.077
ROA 0.003
SkinSen 0.131
Carcinogencity 0.008
EI 0.022
Respiratory 0.035
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.707926