Chemoinformaics analysis of 2,6-Dimethoxybenzoic acid


Molecular Weight 182.175 nRot 3
Heavy Atom Molecular Weight 172.095 nRig 7
Exact Molecular Weight 182.058 nRing 1
Solubility: LogS -1.469 nHRing 0
Solubility: LogP 0.999 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 3 APOL 24.9059
nHD 1 BPOL 14.3721
QED 0.767
Synth 1.613
Natural Product Likeliness 0.244
NR-PPAR-gamma 0.013
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.005
HIA 0.007
CACO-2 -5.015
MDCK 0.0000118
BBB 0.712
PPB 0.421942
VDSS 0.362
FU 0.366369
CYP1A2-inh 0.078
CYP1A2-sub 0.855
CYP2c19-inh 0.043
CYP2c19-sub 0.128
CYP2c9-inh 0.059
CYP2c9-sub 0.357
CYP2d6-inh 0.014
CYP2d6-sub 0.179
CYP3a4-inh 0.015
CYP3a4-sub 0.141
CL 6.232
T12 0.845
hERG 0.13
Ames 0.008
ROA 0.91
SkinSen 0.096
Carcinogencity 0.107
EI 0.965
Respiratory 0.545
NR-Aromatase 0.007
Antiviral No
Prediction 0.864106