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


Molecular Weight 594.525 nRot 3
Heavy Atom Molecular Weight 568.317 nRig 34
Exact Molecular Weight 594.137 nRing 6
Solubility: LogS -3.875 nHRing 2
Solubility: LogP 1.56 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 69 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 43 No. of Aromatic Carbocycles 4
nHetero 13 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 13 No. of Arom Bond 24
nHA 13 APOL 77.8626
nHD 11 BPOL 29.5554
QED 0.153
Synth 4.625
Natural Product Likeliness 2.092
NR-PPAR-gamma 0.901
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.03
Pgp-sub 0
HIA 0.977
CACO-2 -6.868
MDCK 0.00000415
BBB 0.004
PPB 0.854198
VDSS 0.483
FU 0.113085
CYP1A2-inh 0.014
CYP1A2-sub 0.103
CYP2c19-inh 0.014
CYP2c19-sub 0.042
CYP2c9-inh 0.396
CYP2c9-sub 0.611
CYP2d6-inh 0.001
CYP2d6-sub 0.193
CYP3a4-inh 0.049
CYP3a4-sub 0.317
CL 12.638
T12 0.657
hERG 0.029
Ames 0.187
ROA 0.297
SkinSen 0.967
Carcinogencity 0.019
EI 0.906
Respiratory 0.019
NR-Aromatase 0.68
Antiviral Yes
Prediction 0.826601