Chemoinformaics analysis of EPICATECHIN-(4-BETA-8)-EPICATECHIN


Molecular Weight 578.526 nRot 3
Heavy Atom Molecular Weight 552.318 nRig 34
Exact Molecular Weight 578.142 nRing 6
Solubility: LogS -3.968 nHRing 2
Solubility: LogP 1.853 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 68 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 4
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 12 No. of Arom Bond 24
nHA 12 APOL 77.0606
nHD 10 BPOL 29.5554
QED 0.159
Synth 4.519
Natural Product Likeliness 1.929
NR-PPAR-gamma 0.91
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.041
Pgp-sub 0
HIA 0.964
CACO-2 -6.774
MDCK 0.0000043
BBB 0.006
PPB 0.887066
VDSS 0.436
FU 0.0787454
CYP1A2-inh 0.016
CYP1A2-sub 0.134
CYP2c19-inh 0.024
CYP2c19-sub 0.045
CYP2c9-inh 0.542
CYP2c9-sub 0.903
CYP2d6-inh 0.003
CYP2d6-sub 0.232
CYP3a4-inh 0.066
CYP3a4-sub 0.446
CL 13.419
T12 0.612
hERG 0.023
Ames 0.27
ROA 0.603
SkinSen 0.954
Carcinogencity 0.03
EI 0.902
Respiratory 0.021
NR-Aromatase 0.759
Antiviral Yes
Prediction 0.798061