Chemoinformaics analysis of 2,5-Dihydroxyterephthalic acid


Molecular Weight 198.13 nRot 2
Heavy Atom Molecular Weight 192.082 nRig 8
Exact Molecular Weight 198.016 nRing 1
Solubility: LogS -2.359 nHRing 0
Solubility: LogP 1.919 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 1
nHetero 6 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 6 No. of Arom Bond 6
nHA 4 APOL 22.1728
nHD 4 BPOL 7.75524
QED 0.514
Synth 2.029
Natural Product Likeliness 0.394
NR-PPAR-gamma 0.018
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.497
CACO-2 -5.912
MDCK 0.00000357
BBB 0.165
PPB 0.629715
VDSS 0.343
FU 0.301211
CYP1A2-inh 0.019
CYP1A2-sub 0.039
CYP2c19-inh 0.036
CYP2c19-sub 0.031
CYP2c9-inh 0.181
CYP2c9-sub 0.042
CYP2d6-inh 0.016
CYP2d6-sub 0.068
CYP3a4-inh 0.027
CYP3a4-sub 0.008
CL 2.284
T12 0.951
hERG 0.026
Ames 0.016
ROA 0.097
SkinSen 0.348
Carcinogencity 0.008
EI 0.584
Respiratory 0.812
NR-Aromatase 0.003
Antiviral No
Prediction 0.885616