Chemoinformaics analysis of 1,2,3,4,6-PENTA-O-GALLOYL-BETA-D-GLUCOSE


Molecular Weight 940.681 nRot 11
Heavy Atom Molecular Weight 908.425 nRig 41
Exact Molecular Weight 940.118 nRing 6
Solubility: LogS -1.682 nHRing 1
Solubility: LogP 2.17 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 99 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 67 No. of Aromatic Carbocycles 5
nHetero 26 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 1
No. of Carbon atom 41 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 26 No. of Arom Bond 30
nHA 26 APOL 110.659
nHD 15 BPOL 46.8586
QED 0.051
Synth 4.753
Natural Product Likeliness 0.617
NR-PPAR-gamma 0.339
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.328
Pgp-sub 0
HIA 0.999
CACO-2 -7.222
MDCK 0.00000829
BBB 0.001
PPB 0.833234
VDSS 0.289
FU 0.33342
CYP1A2-inh 0.499
CYP1A2-sub 0.004
CYP2c19-inh 0.011
CYP2c19-sub 0.011
CYP2c9-inh 0.243
CYP2c9-sub 0.009
CYP2d6-inh 0
CYP2d6-sub 0.052
CYP3a4-inh 0.012
CYP3a4-sub 0.002
CL 14.481
T12 0.985
hERG 0.049
Ames 0.037
ROA 0
SkinSen 0.975
Carcinogencity 0.009
EI 0.96
Respiratory 0
NR-Aromatase 0.332
Antiviral Yes
Prediction 0.661582