Chemoinformaics analysis of GAMMA-GLUTAMYL-S-METHYLCYSTEINE-SULFOXIDE


Molecular Weight 280.302 nRot 8
Heavy Atom Molecular Weight 264.174 nRig 3
Exact Molecular Weight 280.073 nRing 0
Solubility: LogS -1.256 nHRing 0
Solubility: LogP -3.752 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 35.6107
nHD 4 BPOL 23.2133
QED 0.38
Synth 4.003
Natural Product Likeliness 0.495
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.987
HIA 0.025
CACO-2 -6.418
MDCK 0.00173506
BBB 0.239
PPB 0.110798
VDSS 0.339
FU 0.823315
CYP1A2-inh 0.001
CYP1A2-sub 0.024
CYP2c19-inh 0.022
CYP2c19-sub 0.039
CYP2c9-inh 0.065
CYP2c9-sub 0.63
CYP2d6-inh 0.003
CYP2d6-sub 0.114
CYP3a4-inh 0.007
CYP3a4-sub 0.003
CL 2.239
T12 0.729
hERG 0.009
Ames 0.039
ROA 0.003
SkinSen 0.15
Carcinogencity 0.191
EI 0.039
Respiratory 0.03
NR-Aromatase 0.001
Antiviral No
Prediction 0.726836