Chemoinformaics analysis of 2,5-dihydroxy terephthalic acid


Molecular Weight 278.26 nRot 6
Heavy Atom Molecular Weight 264.148 nRig 10
Exact Molecular Weight 278.079 nRing 1
Solubility: LogS -2.904 nHRing 0
Solubility: LogP 3.888 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 6 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 4 APOL 37.5271
nHD 4 BPOL 15.7809
QED 0.629
Synth 3.245
Natural Product Likeliness 0.69
NR-PPAR-gamma 0.269
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.305
CACO-2 -5.903
MDCK 0.0000104
BBB 0.044
PPB 0.981292
VDSS 0.389
FU 0.0202007
CYP1A2-inh 0.028
CYP1A2-sub 0.06
CYP2c19-inh 0.028
CYP2c19-sub 0.043
CYP2c9-inh 0.108
CYP2c9-sub 0.063
CYP2d6-inh 0.013
CYP2d6-sub 0.099
CYP3a4-inh 0.018
CYP3a4-sub 0.013
CL 0.868
T12 0.852
hERG 0.005
Ames 0.055
ROA 0.123
SkinSen 0.774
Carcinogencity 0.617
EI 0.793
Respiratory 0.853
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.768287