Chemoinformaics analysis of GALLOYLQUINIC-ACID


Molecular Weight 628.762 nRot 8
Heavy Atom Molecular Weight 584.41 nRig 33
Exact Molecular Weight 628.304 nRing 7
Solubility: LogS -3.117 nHRing 3
Solubility: LogP 7.952 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 90 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 46 No. of Aromatic Carbocycles 1
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 1
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 1
No. of Carbon atom 38 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 8 No. of Arom Bond 6
nHA 7 APOL 99.2149
nHD 2 BPOL 51.9531
QED 0.293
Synth 6.968
Natural Product Likeliness 3.089
NR-PPAR-gamma 0.857
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.713
Pgp-sub 0.028
HIA 0.544
CACO-2 -4.865
MDCK 0.0000187
BBB 0.112
PPB 0.933945
VDSS 1.468
FU 0.0619144
CYP1A2-inh 0.045
CYP1A2-sub 0.313
CYP2c19-inh 0.028
CYP2c19-sub 0.662
CYP2c9-inh 0.348
CYP2c9-sub 0.27
CYP2d6-inh 0.347
CYP2d6-sub 0.066
CYP3a4-inh 0.643
CYP3a4-sub 0.787
CL 2.618
T12 0.014
hERG 0.098
Ames 0.005
ROA 0.994
SkinSen 0.057
Carcinogencity 0.913
EI 0.006
Respiratory 0.963
NR-Aromatase 0.948
Antiviral Yes
Prediction 0.812162