Chemoinformaics analysis of ?-glutamyl peptide


Molecular Weight 130.123 nRot 4
Heavy Atom Molecular Weight 122.059 nRig 2
Exact Molecular Weight 130.05 nRing 0
Solubility: LogS -0.613 nHRing 0
Solubility: LogP -3.043 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
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 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 3 APOL 17.1903
nHD 2 BPOL 9.19166
QED 0.526
Synth 3.59
Natural Product Likeliness 0.988
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.072
HIA 0.021
CACO-2 -5.832
MDCK 0.00392831
BBB 0.176
PPB 0.185712
VDSS 0.415
FU 0.854586
CYP1A2-inh 0.009
CYP1A2-sub 0.045
CYP2c19-inh 0.044
CYP2c19-sub 0.053
CYP2c9-inh 0.035
CYP2c9-sub 0.24
CYP2d6-inh 0.036
CYP2d6-sub 0.244
CYP3a4-inh 0.011
CYP3a4-sub 0.031
CL 9.5
T12 0.751
hERG 0.018
Ames 0.351
ROA 0.038
SkinSen 0.384
Carcinogencity 0.03
EI 0.163
Respiratory 0.208
NR-Aromatase 0.008
Antiviral No
Prediction 0.957879