Chemoinformaics analysis of 2-hydroxy terephthalic acid


Molecular Weight 182.131 nRot 2
Heavy Atom Molecular Weight 176.083 nRig 8
Exact Molecular Weight 182.022 nRing 1
Solubility: LogS -2.502 nHRing 0
Solubility: LogP 1.936 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 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 6 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 3 APOL 21.3708
nHD 3 BPOL 7.75524
QED 0.628
Synth 1.687
Natural Product Likeliness 0.252
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.111
CACO-2 -5.816
MDCK 0.00000744
BBB 0.277
PPB 0.518636
VDSS 0.292
FU 0.426639
CYP1A2-inh 0.024
CYP1A2-sub 0.042
CYP2c19-inh 0.038
CYP2c19-sub 0.031
CYP2c9-inh 0.12
CYP2c9-sub 0.047
CYP2d6-inh 0.025
CYP2d6-sub 0.05
CYP3a4-inh 0.027
CYP3a4-sub 0.011
CL 1.445
T12 0.939
hERG 0.05
Ames 0.017
ROA 0.109
SkinSen 0.271
Carcinogencity 0.011
EI 0.936
Respiratory 0.474
NR-Aromatase 0.003
Antiviral No
Prediction 0.813658