Chemoinformaics analysis of GALLOCATECHIN-(4ALPHA->8)-EPIGALLOCATECHIN


Molecular Weight 610.524 nRot 3
Heavy Atom Molecular Weight 584.316 nRig 34
Exact Molecular Weight 610.132 nRing 6
Solubility: LogS -3.823 nHRing 2
Solubility: LogP 1.331 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 4
nHetero 14 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 14 No. of Arom Bond 24
nHA 14 APOL 78.6646
nHD 12 BPOL 29.5554
QED 0.149
Synth 4.73
Natural Product Likeliness 1.878
NR-PPAR-gamma 0.892
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.021
Pgp-sub 0
HIA 0.986
CACO-2 -6.943
MDCK 0.00000394
BBB 0.003
PPB 0.822854
VDSS 0.556
FU 0.161092
CYP1A2-inh 0.012
CYP1A2-sub 0.084
CYP2c19-inh 0.008
CYP2c19-sub 0.038
CYP2c9-inh 0.269
CYP2c9-sub 0.314
CYP2d6-inh 0
CYP2d6-sub 0.164
CYP3a4-inh 0.036
CYP3a4-sub 0.22
CL 12.038
T12 0.689
hERG 0.049
Ames 0.12
ROA 0.127
SkinSen 0.976
Carcinogencity 0.013
EI 0.91
Respiratory 0.016
NR-Aromatase 0.59
Antiviral Yes
Prediction 0.820642