Chemoinformaics analysis of 6-O-galloyl-beta-D-glucose


Molecular Weight 332.261 nRot 3
Heavy Atom Molecular Weight 316.133 nRig 13
Exact Molecular Weight 332.074 nRing 2
Solubility: LogS -1.017 nHRing 1
Solubility: LogP -0.874 No. of Aliphatic Rings 1
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 1
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 1
No. of Carbon atom 13 No. of Saturated Rings 1
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 20.3913
QED 0.236
Synth 3.739
Natural Product Likeliness 1.7
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.883
HIA 0.846
CACO-2 -6.378
MDCK 0.0000279
BBB 0.258
PPB 0.767236
VDSS 0.582
FU 0.309878
CYP1A2-inh 0.084
CYP1A2-sub 0.028
CYP2c19-inh 0.027
CYP2c19-sub 0.051
CYP2c9-inh 0.023
CYP2c9-sub 0.117
CYP2d6-inh 0.011
CYP2d6-sub 0.136
CYP3a4-inh 0.019
CYP3a4-sub 0.014
CL 6.179
T12 0.934
hERG 0.171
Ames 0.56
ROA 0.005
SkinSen 0.928
Carcinogencity 0.044
EI 0.697
Respiratory 0.021
NR-Aromatase 0.016
Antiviral No
Prediction 0.529992