Chemoinformaics analysis of Gallic acid Methyl Ester


Molecular Weight 184.147 nRot 1
Heavy Atom Molecular Weight 176.083 nRig 7
Exact Molecular Weight 184.037 nRing 1
Solubility: LogS -1.232 nHRing 0
Solubility: LogP 1.033 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 8 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 22.7043
nHD 3 BPOL 10.6297
QED 0.439
Synth 2.055
Natural Product Likeliness 0.711
NR-PPAR-gamma 0.102
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.002
HIA 0.025
CACO-2 -5.036
MDCK 0.0000113
BBB 0.154
PPB 0.853825
VDSS 0.494
FU 0.123761
CYP1A2-inh 0.602
CYP1A2-sub 0.648
CYP2c19-inh 0.045
CYP2c19-sub 0.057
CYP2c9-inh 0.233
CYP2c9-sub 0.437
CYP2d6-inh 0.07
CYP2d6-sub 0.222
CYP3a4-inh 0.109
CYP3a4-sub 0.107
CL 16.935
T12 0.942
hERG 0.021
Ames 0.225
ROA 0.012
SkinSen 0.92
Carcinogencity 0.029
EI 0.939
Respiratory 0.145
NR-Aromatase 0.025
Antiviral No
Prediction 0.878418