Chemoinformaics analysis of Pyroglutamylglutamine


Molecular Weight 257.246 nRot 6
Heavy Atom Molecular Weight 242.126 nRig 7
Exact Molecular Weight 257.101 nRing 1
Solubility: LogS -1.158 nHRing 1
Solubility: LogP -1.857 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 18 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 15 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 34.0119
nHD 4 BPOL 19.0901
QED 0.339
Synth 3.534
Natural Product Likeliness 0.157
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.434
HIA 0.054
CACO-2 -5.802
MDCK 0.00178459
BBB 0.911
PPB 0.0785307
VDSS 0.371
FU 0.856924
CYP1A2-inh 0.005
CYP1A2-sub 0.036
CYP2c19-inh 0.034
CYP2c19-sub 0.041
CYP2c9-inh 0.015
CYP2c9-sub 0.839
CYP2d6-inh 0.006
CYP2d6-sub 0.128
CYP3a4-inh 0.006
CYP3a4-sub 0.018
CL 3.62
T12 0.753
hERG 0.018
Ames 0.018
ROA 0.002
SkinSen 0.071
Carcinogencity 0.026
EI 0.015
Respiratory 0.293
NR-Aromatase 0.002
Antiviral No
Prediction 0.765624