Chemoinformaics analysis of gamma-l-glutamyl-s-allyl-l-cysteine


Molecular Weight 306.34 nRot 10
Heavy Atom Molecular Weight 288.196 nRig 4
Exact Molecular Weight 306.089 nRing 0
Solubility: LogS -1.323 nHRing 0
Solubility: LogP -3.544 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 9 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 2 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 5 APOL 40.2843
nHD 4 BPOL 25.2197
QED 0.288
Synth 4.346
Natural Product Likeliness 0.475
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.357
HIA 0.023
CACO-2 -6.337
MDCK 0.000569415
BBB 0.164
PPB 0.2568
VDSS 0.293
FU 0.6313
CYP1A2-inh 0
CYP1A2-sub 0.021
CYP2c19-inh 0.027
CYP2c19-sub 0.037
CYP2c9-inh 0.131
CYP2c9-sub 0.67
CYP2d6-inh 0.009
CYP2d6-sub 0.124
CYP3a4-inh 0.007
CYP3a4-sub 0.002
CL 2.307
T12 0.829
hERG 0.01
Ames 0.047
ROA 0.02
SkinSen 0.131
Carcinogencity 0.095
EI 0.054
Respiratory 0.382
NR-Aromatase 0.003
Antiviral Yes
Prediction 0.637551