Chemoinformaics analysis of 3,4,5-TRIMETHOXYBENZOIC ACID METHYL ESTER


Molecular Weight 226.228 nRot 4
Heavy Atom Molecular Weight 212.116 nRig 7
Exact Molecular Weight 226.084 nRing 1
Solubility: LogS -2.941 nHRing 0
Solubility: LogP 1.958 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 5 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 11 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 31.7151
nHD 0 BPOL 21.8569
QED 0.728
Synth 1.622
Natural Product Likeliness 0.075
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.437
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.512
MDCK 0.0000344
BBB 0.94
PPB 0.423142
VDSS 0.555
FU 0.235233
CYP1A2-inh 0.903
CYP1A2-sub 0.964
CYP2c19-inh 0.36
CYP2c19-sub 0.9
CYP2c9-inh 0.061
CYP2c9-sub 0.811
CYP2d6-inh 0.016
CYP2d6-sub 0.865
CYP3a4-inh 0.082
CYP3a4-sub 0.413
CL 9.199
T12 0.913
hERG 0.067
Ames 0.025
ROA 0.017
SkinSen 0.291
Carcinogencity 0.03
EI 0.876
Respiratory 0.052
NR-Aromatase 0.496
Antiviral No
Prediction 0.707258