Chemoinformaics analysis of 2-(4-HEXYL-2,5-DIOXOFURAN-3-YL)ACETIC ACID


Molecular Weight 240.255 nRot 7
Heavy Atom Molecular Weight 224.127 nRig 12
Exact Molecular Weight 240.1 nRing 1
Solubility: LogS -0.394 nHRing 1
Solubility: LogP 0.441 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 33 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 34.7187
nHD 1 BPOL 20.3913
QED 0.748
Synth 2.182
Natural Product Likeliness 0.899
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.042
HIA 0.014
CACO-2 -4.569
MDCK 0.00000973
BBB 0.965
PPB 0.537417
VDSS 1.276
FU 0.460392
CYP1A2-inh 0.424
CYP1A2-sub 0.883
CYP2c19-inh 0.059
CYP2c19-sub 0.408
CYP2c9-inh 0.025
CYP2c9-sub 0.788
CYP2d6-inh 0.051
CYP2d6-sub 0.868
CYP3a4-inh 0.019
CYP3a4-sub 0.219
CL 6.676
T12 0.862
hERG 0.022
Ames 0.037
ROA 0.028
SkinSen 0.129
Carcinogencity 0.039
EI 0.54
Respiratory 0.039
NR-Aromatase 0.042
Antiviral Yes
Prediction 0.734986