Chemoinformaics analysis of gamma-L-Glutamyl-L-cysteinyl-beta-alanine


Molecular Weight 320.347 nRot 10
Heavy Atom Molecular Weight 302.203 nRig 4
Exact Molecular Weight 320.092 nRing 0
Solubility: LogS -1.278 nHRing 0
Solubility: LogP -3.593 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 41.3843
nHD 4 BPOL 25.7257
QED 0.258
Synth 2.982
Natural Product Likeliness 0.323
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.101
HIA 0.258
CACO-2 -6.758
MDCK 0.000625895
BBB 0.1
PPB 0.118026
VDSS 0.386
FU 0.878007
CYP1A2-inh 0.001
CYP1A2-sub 0.009
CYP2c19-inh 0.033
CYP2c19-sub 0.031
CYP2c9-inh 0.136
CYP2c9-sub 0.533
CYP2d6-inh 0.006
CYP2d6-sub 0.121
CYP3a4-inh 0.01
CYP3a4-sub 0.002
CL 2.805
T12 0.847
hERG 0.007
Ames 0.862
ROA 0.015
SkinSen 0.121
Carcinogencity 0.038
EI 0.029
Respiratory 0.06
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.63622