Chemoinformaics analysis of 1-6-di-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 -2.112 nHRing 1
Solubility: LogP 0.121 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 0.316
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.009
Pgp-sub 0.028
HIA 0.87
CACO-2 -6.734
MDCK 0.0000182
BBB 0.044
PPB 0.8977
VDSS 0.487
FU 0.1268
CYP1A2-inh 0.229
CYP1A2-sub 0.017
CYP2c19-inh 0.02
CYP2c19-sub 0.035
CYP2c9-inh 0.203
CYP2c9-sub 0.055
CYP2d6-inh 0.021
CYP2d6-sub 0.114
CYP3a4-inh 0.033
CYP3a4-sub 0.005
CL 7.866
T12 0.967
hERG 0.354
Ames 0.137
ROA 0
SkinSen 0.953
Carcinogencity 0.022
EI 0.901
Respiratory 0.009
NR-Aromatase 0.183
Antiviral Yes
Prediction 0.68652