Chemoinformaics analysis of 5-oxyisophthalic acid


Molecular Weight 182.131 nRot 2
Heavy Atom Molecular Weight 176.083 nRig 8
Exact Molecular Weight 182.022 nRing 1
Solubility: LogS -1.837 nHRing 0
Solubility: LogP 1.404 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 1.854
Natural Product Likeliness 0.415
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.052
CACO-2 -5.831
MDCK 0.0000187
BBB 0.225
PPB 0.348338
VDSS 0.374
FU 0.611594
CYP1A2-inh 0.019
CYP1A2-sub 0.05
CYP2c19-inh 0.037
CYP2c19-sub 0.029
CYP2c9-inh 0.1
CYP2c9-sub 0.045
CYP2d6-inh 0.024
CYP2d6-sub 0.053
CYP3a4-inh 0.04
CYP3a4-sub 0.01
CL 1.615
T12 0.95
hERG 0.031
Ames 0.012
ROA 0.019
SkinSen 0.342
Carcinogencity 0.004
EI 0.977
Respiratory 0.102
NR-Aromatase 0.003
Antiviral No
Prediction 0.815181