Chemoinformaics analysis of PYROGLUTAMIC-ACID


Molecular Weight 129.115 nRot 1
Heavy Atom Molecular Weight 122.059 nRig 5
Exact Molecular Weight 129.043 nRing 1
Solubility: LogS -0.802 nHRing 1
Solubility: LogP -0.692 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 9 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 1
No. of Carbon atom 5 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 16.5236
nHD 2 BPOL 9.32845
QED 0.393
Synth 3.726
Natural Product Likeliness 0.547
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.022
HIA 0.029
CACO-2 -5.198
MDCK 0.00284978
BBB 0.248
PPB 0.150694
VDSS 1.642
FU 0.768989
CYP1A2-inh 0.015
CYP1A2-sub 0.1
CYP2c19-inh 0.028
CYP2c19-sub 0.061
CYP2c9-inh 0.005
CYP2c9-sub 0.545
CYP2d6-inh 0.007
CYP2d6-sub 0.431
CYP3a4-inh 0.008
CYP3a4-sub 0.041
CL 3.657
T12 0.852
hERG 0.011
Ames 0.037
ROA 0.019
SkinSen 0.139
Carcinogencity 0.576
EI 0.958
Respiratory 0.765
NR-Aromatase 0.004
Antiviral No
Prediction 0.95987