Chemoinformaics analysis of gamma glutamyl-S-methylcysteinyl-beta-alanine


Molecular Weight 335.382 nRot 11
Heavy Atom Molecular Weight 314.214 nRig 4
Exact Molecular Weight 335.115 nRing 0
Solubility: LogS -1.628 nHRing 0
Solubility: LogP -3.701 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 21 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 6 APOL 45.0547
nHD 5 BPOL 27.5693
QED 0.309
Synth 3.057
Natural Product Likeliness 0.206
NR-PPAR-gamma 0.027
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.884
HIA 0.053
CACO-2 -6.545
MDCK 0.00000481
BBB 0.221
PPB 0.114383
VDSS 0.358
FU 0.85762
CYP1A2-inh 0.001
CYP1A2-sub 0.013
CYP2c19-inh 0.031
CYP2c19-sub 0.035
CYP2c9-inh 0.137
CYP2c9-sub 0.633
CYP2d6-inh 0.008
CYP2d6-sub 0.119
CYP3a4-inh 0.009
CYP3a4-sub 0.004
CL 2.486
T12 0.86
hERG 0.007
Ames 0.031
ROA 0.003
SkinSen 0.067
Carcinogencity 0.027
EI 0.033
Respiratory 0.015
NR-Aromatase 0.004
Antiviral Yes
Prediction 0.718323