Chemoinformaics analysis of Epigallocatechin gallate


Molecular Weight 458.375 nRot 3
Heavy Atom Molecular Weight 440.231 nRig 24
Exact Molecular Weight 458.085 nRing 4
Solubility: LogS -3.805 nHRing 1
Solubility: LogP 1.862 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 3
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 11 No. of Arom Bond 18
nHA 11 APOL 57.5643
nHD 8 BPOL 22.3977
QED 0.212
Synth 3.74
Natural Product Likeliness 1.65
NR-PPAR-gamma 0.865
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.019
Pgp-sub 0
HIA 0.914
CACO-2 -6.608
MDCK 0.00000456
BBB 0.006
PPB 0.878792
VDSS 0.521
FU 0.0826022
CYP1A2-inh 0.239
CYP1A2-sub 0.071
CYP2c19-inh 0.026
CYP2c19-sub 0.035
CYP2c9-inh 0.566
CYP2c9-sub 0.204
CYP2d6-inh 0.013
CYP2d6-sub 0.185
CYP3a4-inh 0.098
CYP3a4-sub 0.106
CL 16.556
T12 0.928
hERG 0.102
Ames 0.153
ROA 0.032
SkinSen 0.971
Carcinogencity 0.023
EI 0.933
Respiratory 0.02
NR-Aromatase 0.691
Antiviral Yes
Prediction 0.865337