Chemoinformaics analysis of TETRA-O-GALLOYL-BETA-D-GLUCOSE


Molecular Weight 788.576 nRot 9
Heavy Atom Molecular Weight 760.352 nRig 34
Exact Molecular Weight 788.107 nRing 5
Solubility: LogS -2.331 nHRing 1
Solubility: LogP 1.465 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 56 No. of Aromatic Carbocycles 4
nHetero 22 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 34 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 22 No. of Arom Bond 24
nHA 22 APOL 93.0942
nHD 13 BPOL 40.2418
QED 0.063
Synth 4.469
Natural Product Likeliness 0.79
NR-PPAR-gamma 0.478
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.239
Pgp-sub 0
HIA 0.999
CACO-2 -7.062
MDCK 0.00000957
BBB 0.005
PPB 0.828568
VDSS 0.409
FU 0.239498
CYP1A2-inh 0.382
CYP1A2-sub 0.006
CYP2c19-inh 0.008
CYP2c19-sub 0.016
CYP2c9-inh 0.318
CYP2c9-sub 0.015
CYP2d6-inh 0.002
CYP2d6-sub 0.065
CYP3a4-inh 0.022
CYP3a4-sub 0.003
CL 12.349
T12 0.977
hERG 0.03
Ames 0.042
ROA 0.001
SkinSen 0.96
Carcinogencity 0.008
EI 0.933
Respiratory 0.001
NR-Aromatase 0.462
Antiviral Yes
Prediction 0.79937