Chemoinformaics analysis of gamma-L-Glutamyl-S-(2-carboxy-1-propyl)cysteinylglycine


Molecular Weight 393.418 nRot 13
Heavy Atom Molecular Weight 370.234 nRig 5
Exact Molecular Weight 393.121 nRing 0
Solubility: LogS -1.513 nHRing 0
Solubility: LogP -3.86 No. of Aliphatic Rings 0
Acid Count 3 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 51.3322
nHD 6 BPOL 30.4438
QED 0.21
Synth 3.44
Natural Product Likeliness 0.515
NR-PPAR-gamma 0.047
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.539
HIA 0.095
CACO-2 -6.887
MDCK 0.0000115
BBB 0.054
PPB 0.125456
VDSS 0.386
FU 0.74039
CYP1A2-inh 0
CYP1A2-sub 0.005
CYP2c19-inh 0.03
CYP2c19-sub 0.025
CYP2c9-inh 0.129
CYP2c9-sub 0.558
CYP2d6-inh 0.003
CYP2d6-sub 0.106
CYP3a4-inh 0.011
CYP3a4-sub 0
CL 2.209
T12 0.857
hERG 0.01
Ames 0.012
ROA 0.002
SkinSen 0.105
Carcinogencity 0.035
EI 0.045
Respiratory 0.025
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.834198