Chemoinformaics analysis of  Gamma-L-Glutamyl-S-(2-Carboxy-Beta-Methyl-Ethyl)-Cysteinyl-Glycine


Molecular Weight 523.349 nRot 12
Heavy Atom Molecular Weight 501.173 nRig 10
Exact Molecular Weight 523.027 nRing 1
Solubility: LogS -2.154 nHRing 0
Solubility: LogP -0.983 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 6
No. of Oxygen atom 6 No. of Arom Bond 6
nHA 6 APOL 59.4214
nHD 5 BPOL 32.2526
QED 0.246
Synth 3.254
Natural Product Likeliness -0.077
NR-PPAR-gamma 0.397
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.031
HIA 0.088
CACO-2 -6.64
MDCK 0.00000443
BBB 0.065
PPB 0.389733
VDSS 0.221
FU 0.683079
CYP1A2-inh 0.013
CYP1A2-sub 0.016
CYP2c19-inh 0.105
CYP2c19-sub 0.041
CYP2c9-inh 0.265
CYP2c9-sub 0.656
CYP2d6-inh 0.13
CYP2d6-sub 0.172
CYP3a4-inh 0.021
CYP3a4-sub 0.009
CL 2.255
T12 0.926
hERG 0.038
Ames 0.005
ROA 0.021
SkinSen 0.233
Carcinogencity 0.13
EI 0.021
Respiratory 0.028
NR-Aromatase 0.01
Antiviral No
Prediction 0.520059