Chemoinformaics analysis of Theaflavin-3- O-gallate


Molecular Weight 704.637 nRot 4
Heavy Atom Molecular Weight 672.381 nRig 42
Exact Molecular Weight 704.174 nRing 7
Solubility: LogS -4.112 nHRing 2
Solubility: LogP 3.814 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 83 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 51 No. of Aromatic Carbocycles 4
nHetero 15 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 15 No. of Arom Bond 24
nHA 15 APOL 93.4874
nHD 10 BPOL 39.0466
QED 0.083
Synth 4.983
Natural Product Likeliness 1.629
NR-PPAR-gamma 0.88
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.258
Pgp-sub 0
HIA 0.992
CACO-2 -6.833
MDCK 0.00000432
BBB 0.001
PPB 0.885556
VDSS 0.389
FU 0.0759103
CYP1A2-inh 0.148
CYP1A2-sub 0.084
CYP2c19-inh 0.039
CYP2c19-sub 0.035
CYP2c9-inh 0.48
CYP2c9-sub 0.223
CYP2d6-inh 0.022
CYP2d6-sub 0.209
CYP3a4-inh 0.054
CYP3a4-sub 0.08
CL 16.171
T12 0.911
hERG 0.022
Ames 0.086
ROA 0.102
SkinSen 0.971
Carcinogencity 0.02
EI 0.889
Respiratory 0.019
NR-Aromatase 0.555
Antiviral Yes
Prediction 0.880138