Chemoinformaics analysis of N-Fructosyl pyroglutamate


Molecular Weight 291.256 nRot 4
Heavy Atom Molecular Weight 274.12 nRig 12
Exact Molecular Weight 291.095 nRing 2
Solubility: LogS -0.755 nHRing 2
Solubility: LogP -2.48 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 2
No. of Carbon atom 11 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 37.2215
nHD 5 BPOL 22.2365
QED 0.365
Synth 4.223
Natural Product Likeliness 1.298
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.172
HIA 0.977
CACO-2 -6.234
MDCK 0.00247731
BBB 0.758
PPB 0.135744
VDSS 0.307
FU 0.788882
CYP1A2-inh 0.001
CYP1A2-sub 0.04
CYP2c19-inh 0.011
CYP2c19-sub 0.047
CYP2c9-inh 0.003
CYP2c9-sub 0.466
CYP2d6-inh 0.003
CYP2d6-sub 0.107
CYP3a4-inh 0.006
CYP3a4-sub 0.002
CL 2.575
T12 0.709
hERG 0.025
Ames 0.01
ROA 0.003
SkinSen 0.055
Carcinogencity 0.001
EI 0.009
Respiratory 0.012
NR-Aromatase 0.006
Antiviral Yes
Prediction 0.667034