Chemoinformaics analysis of Bis-gamma-glutamylcystine


Molecular Weight 498.536 nRot 17
Heavy Atom Molecular Weight 472.328 nRig 6
Exact Molecular Weight 498.109 nRing 0
Solubility: LogS -1.864 nHRing 0
Solubility: LogP -5.374 No. of Aliphatic Rings 0
Acid Count 4 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 58 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 No. of Saturated Rings 0
No. of Nitrogen atom 4 No. of Arom Atom 0
No. of Oxygen atom 10 No. of Arom Bond 0
nHA 10 APOL 62.2766
nHD 8 BPOL 33.7514
QED 0.079
Synth 3.775
Natural Product Likeliness 0.357
NR-PPAR-gamma 0.029
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.531
HIA 0.699
CACO-2 -6.82
MDCK 0.000914416
BBB 0.063
PPB 0.141685
VDSS 0.777
FU 0.662226
CYP1A2-inh 0
CYP1A2-sub 0.001
CYP2c19-inh 0.027
CYP2c19-sub 0.015
CYP2c9-inh 0.226
CYP2c9-sub 0.257
CYP2d6-inh 0.001
CYP2d6-sub 0.072
CYP3a4-inh 0.015
CYP3a4-sub 0
CL 2.182
T12 0.801
hERG 0.005
Ames 0.028
ROA 0.002
SkinSen 0.324
Carcinogencity 0.023
EI 0.083
Respiratory 0.039
NR-Aromatase 0.019
Antiviral Yes
Prediction 0.739742