Chemoinformaics analysis of 1,3,4-TRI-O-GALLOYLQUINIC-ACID


Molecular Weight 648.482 nRot 7
Heavy Atom Molecular Weight 624.29 nRig 28
Exact Molecular Weight 648.096 nRing 4
Solubility: LogS -2.428 nHRing 0
Solubility: LogP 1.066 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 70 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 46 No. of Aromatic Carbocycles 3
nHetero 18 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 28 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 18
No. of Oxygen atom 18 No. of Arom Bond 18
nHA 17 APOL 77.199
nHD 11 BPOL 32.757
QED 0.095
Synth 4.43
Natural Product Likeliness 1.286
NR-PPAR-gamma 0.386
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.989
CACO-2 -6.81
MDCK 0.0000119
BBB 0.012
PPB 0.844735
VDSS 0.473
FU 0.181298
CYP1A2-inh 0.227
CYP1A2-sub 0.018
CYP2c19-inh 0.009
CYP2c19-sub 0.022
CYP2c9-inh 0.327
CYP2c9-sub 0.031
CYP2d6-inh 0.001
CYP2d6-sub 0.078
CYP3a4-inh 0.034
CYP3a4-sub 0.006
CL 9.36
T12 0.982
hERG 0.024
Ames 0.016
ROA 0
SkinSen 0.933
Carcinogencity 0.002
EI 0.897
Respiratory 0.003
NR-Aromatase 0.239
Antiviral Yes
Prediction 0.778273