Chemoinformaics analysis of Catechin-(4-Alpha-8)-Epigallocatechin-3-Gallate


Molecular Weight 746.63 nRot 5
Heavy Atom Molecular Weight 716.39 nRig 41
Exact Molecular Weight 746.148 nRing 7
Solubility: LogS -3.875 nHRing 2
Solubility: LogP 2.423 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 84 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 54 No. of Aromatic Carbocycles 5
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 30
No. of Oxygen atom 17 No. of Arom Bond 30
nHA 17 APOL 95.4278
nHD 13 BPOL 36.1722
QED 0.09
Synth 4.926
Natural Product Likeliness 1.785
NR-PPAR-gamma 0.748
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.045
Pgp-sub 0
HIA 0.994
CACO-2 -7.036
MDCK 0.00000386
BBB 0
PPB 0.821853
VDSS 0.362
FU 0.142208
CYP1A2-inh 0.014
CYP1A2-sub 0.068
CYP2c19-inh 0.02
CYP2c19-sub 0.029
CYP2c9-inh 0.394
CYP2c9-sub 0.257
CYP2d6-inh 0
CYP2d6-sub 0.162
CYP3a4-inh 0.025
CYP3a4-sub 0.153
CL 14.148
T12 0.814
hERG 0.02
Ames 0.102
ROA 0.099
SkinSen 0.978
Carcinogencity 0.014
EI 0.935
Respiratory 0.004
NR-Aromatase 0.452
Antiviral Yes
Prediction 0.802127