Chemoinformaics analysis of 2-(2-CHLORO-5-OXOFURAN-2-YL)ACETIC ACID


Molecular Weight 176.555 nRot 2
Heavy Atom Molecular Weight 171.515 nRig 14
Exact Molecular Weight 175.988 nRing 1
Solubility: LogS -3.676 nHRing 1
Solubility: LogP 2.136 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 5 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 3 APOL 18.742
nHD 1 BPOL 8.99804
QED 0.482
Synth 2.811
Natural Product Likeliness 1.24
NR-PPAR-gamma 0.077
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.118
HIA 0.011
CACO-2 -4.749
MDCK 0.0000184
BBB 0.03
PPB 0.812272
VDSS 1.092
FU 0.12874
CYP1A2-inh 0.976
CYP1A2-sub 0.952
CYP2c19-inh 0.637
CYP2c19-sub 0.524
CYP2c9-inh 0.216
CYP2c9-sub 0.812
CYP2d6-inh 0.66
CYP2d6-sub 0.819
CYP3a4-inh 0.637
CYP3a4-sub 0.408
CL 9.012
T12 0.616
hERG 0.009
Ames 0.696
ROA 0.085
SkinSen 0.392
Carcinogencity 0.894
EI 0.211
Respiratory 0.903
NR-Aromatase 0.435
Antiviral No
Prediction 0.885507