Chemoinformaics analysis of 3,4,5-Trimethoxybenzoic acid


Molecular Weight 212.201 nRot 4
Heavy Atom Molecular Weight 200.105 nRig 7
Exact Molecular Weight 212.068 nRing 1
Solubility: LogS -2.269 nHRing 0
Solubility: LogP 1.6 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 27 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 4 APOL 28.7115
nHD 1 BPOL 18.1145
QED 0.817
Synth 1.608
Natural Product Likeliness 0.328
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.843
MDCK 0.0000133
BBB 0.756
PPB 0.318197
VDSS 0.392
FU 0.459799
CYP1A2-inh 0.04
CYP1A2-sub 0.941
CYP2c19-inh 0.03
CYP2c19-sub 0.082
CYP2c9-inh 0.017
CYP2c9-sub 0.242
CYP2d6-inh 0.009
CYP2d6-sub 0.153
CYP3a4-inh 0.011
CYP3a4-sub 0.114
CL 6.75
T12 0.932
hERG 0.058
Ames 0.009
ROA 0.017
SkinSen 0.157
Carcinogencity 0.042
EI 0.948
Respiratory 0.04
NR-Aromatase 0.043
Antiviral No
Prediction 0.87786