Chemoinformaics analysis of (-)-Epicatechin gallate


Molecular Weight 442.376 nRot 3
Heavy Atom Molecular Weight 424.232 nRig 24
Exact Molecular Weight 442.09 nRing 4
Solubility: LogS -3.91 nHRing 1
Solubility: LogP 2.244 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 32 No. of Aromatic Carbocycles 3
nHetero 10 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 10 No. of Arom Bond 18
nHA 10 APOL 56.7623
nHD 7 BPOL 22.3977
QED 0.235
Synth 3.608
Natural Product Likeliness 1.842
NR-PPAR-gamma 0.881
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.024
Pgp-sub 0
HIA 0.767
CACO-2 -6.364
MDCK 0.00000484
BBB 0.008
PPB 0.907293
VDSS 0.47
FU 0.0515867
CYP1A2-inh 0.328
CYP1A2-sub 0.09
CYP2c19-inh 0.068
CYP2c19-sub 0.039
CYP2c9-inh 0.611
CYP2c9-sub 0.458
CYP2d6-inh 0.051
CYP2d6-sub 0.232
CYP3a4-inh 0.137
CYP3a4-sub 0.122
CL 17.814
T12 0.923
hERG 0.041
Ames 0.241
ROA 0.095
SkinSen 0.962
Carcinogencity 0.042
EI 0.932
Respiratory 0.022
NR-Aromatase 0.772
Antiviral Yes
Prediction 0.881416