Chemoinformaics analysis of Gallic Acid (3, 4, 5-Trihydroxybenzoic)


Molecular Weight 350.279 nRot 3
Heavy Atom Molecular Weight 336.167 nRig 8
Exact Molecular Weight 350.064 nRing 2
Solubility: LogS -1.118 nHRing 0
Solubility: LogP 1.43 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 7 APOL 43.2731
nHD 7 BPOL 15.7809
QED 0.472
Synth 2.035
Natural Product Likeliness 1.124
NR-PPAR-gamma 0.072
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.024
HIA 0.009
CACO-2 -5.22
MDCK 0.000011
BBB 0.119
PPB 0.877049
VDSS 0.37
FU 0.110721
CYP1A2-inh 0.048
CYP1A2-sub 0.069
CYP2c19-inh 0.036
CYP2c19-sub 0.046
CYP2c9-inh 0.27
CYP2c9-sub 0.231
CYP2d6-inh 0.014
CYP2d6-sub 0.164
CYP3a4-inh 0.043
CYP3a4-sub 0.038
CL 10.973
T12 0.93
hERG 0.018
Ames 0.183
ROA 0.833
SkinSen 0.942
Carcinogencity 0.233
EI 0.972
Respiratory 0.422
NR-Aromatase 0.013
Antiviral Yes
Prediction 0.547213