Chemoinformaics analysis of  Gamma-L-Glutamyl-L-Beta-Phenyl-Beta-Alanine


Molecular Weight 294.307 nRot 8
Heavy Atom Molecular Weight 276.163 nRig 9
Exact Molecular Weight 294.122 nRing 1
Solubility: LogS -1.741 nHRing 0
Solubility: LogP -2.59 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 7 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 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 41.5923
nHD 4 BPOL 20.6617
QED 0.552
Synth 2.653
Natural Product Likeliness 0.147
NR-PPAR-gamma 0.066
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.01
HIA 0.331
CACO-2 -6.187
MDCK 0.0015112
BBB 0.176
PPB 0.183288
VDSS 0.259
FU 0.692056
CYP1A2-inh 0.005
CYP1A2-sub 0.018
CYP2c19-inh 0.045
CYP2c19-sub 0.044
CYP2c9-inh 0.068
CYP2c9-sub 0.817
CYP2d6-inh 0.075
CYP2d6-sub 0.15
CYP3a4-inh 0.021
CYP3a4-sub 0.024
CL 4.837
T12 0.659
hERG 0.024
Ames 0.013
ROA 0.028
SkinSen 0.174
Carcinogencity 0.054
EI 0.027
Respiratory 0.035
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.843467