Chemoinformaics analysis of 3-HYDROXY-4-OXOPYRAN-2,6-DICARBOXYLIC ACID


Molecular Weight 200.102 nRot 2
Heavy Atom Molecular Weight 196.07 nRig 6
Exact Molecular Weight 199.996 nRing 1
Solubility: LogS -0.25 nHRing 1
Solubility: LogP -2.159 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 5 APOL 19.9712
nHD 3 BPOL 8.35283
QED 0.399
Synth 3.578
Natural Product Likeliness 1.579
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.52
HIA 0.942
CACO-2 -5.269
MDCK 0.000574427
BBB 0.608
PPB 0.120751
VDSS 1.026
FU 0.765411
CYP1A2-inh 0.004
CYP1A2-sub 0.072
CYP2c19-inh 0.004
CYP2c19-sub 0.132
CYP2c9-inh 0.001
CYP2c9-sub 0.05
CYP2d6-inh 0.003
CYP2d6-sub 0.141
CYP3a4-inh 0.005
CYP3a4-sub 0.022
CL 1.437
T12 0.405
hERG 0.066
Ames 0.075
ROA 0.036
SkinSen 0.049
Carcinogencity 0.011
EI 0.021
Respiratory 0.024
NR-Aromatase 0.004
Antiviral No
Prediction 0.857582