Chemoinformaics analysis of 4-Hydroxy-5-methylfuran-3-carboxylic acid


Molecular Weight 142.11 nRot 1
Heavy Atom Molecular Weight 136.062 nRig 21
Exact Molecular Weight 142.027 nRing 1
Solubility: LogS -2.323 nHRing 1
Solubility: LogP 1.375 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 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 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 3 APOL 17.2288
nHD 2 BPOL 8.62324
QED 0.87
Synth 4.238
Natural Product Likeliness 2.339
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.003
Pgp-sub 0.164
HIA 0.008
CACO-2 -4.802
MDCK 0.000018
BBB 0.975
PPB 0.536929
VDSS 1.874
FU 0.369846
CYP1A2-inh 0.126
CYP1A2-sub 0.947
CYP2c19-inh 0.217
CYP2c19-sub 0.9
CYP2c9-inh 0.071
CYP2c9-sub 0.543
CYP2d6-inh 0.336
CYP2d6-sub 0.811
CYP3a4-inh 0.471
CYP3a4-sub 0.928
CL 6.091
T12 0.587
hERG 0.052
Ames 0.052
ROA 0.561
SkinSen 0.091
Carcinogencity 0.279
EI 0.012
Respiratory 0.905
NR-Aromatase 0.737
Antiviral No
Prediction 0.931808