Chemoinformaics analysis of gamma-L-Glutamyl-beta-aminoisobutyric acid


Molecular Weight 232.236 nRot 7
Heavy Atom Molecular Weight 216.108 nRig 3
Exact Molecular Weight 232.106 nRing 0
Solubility: LogS -1.108 nHRing 0
Solubility: LogP -3.822 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 7 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 5 No. of Arom Bond 0
nHA 4 APOL 31.9087
nHD 4 BPOL 18.6553
QED 0.446
Synth 2.856
Natural Product Likeliness 0.562
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.061
HIA 0.054
CACO-2 -6.199
MDCK 0.00434583
BBB 0.616
PPB 0.0709
VDSS 0.321
FU 0.8274
CYP1A2-inh 0.003
CYP1A2-sub 0.016
CYP2c19-inh 0.043
CYP2c19-sub 0.038
CYP2c9-inh 0.155
CYP2c9-sub 0.314
CYP2d6-inh 0.036
CYP2d6-sub 0.136
CYP3a4-inh 0.013
CYP3a4-sub 0.004
CL 6.845
T12 0.705
hERG 0.012
Ames 0.018
ROA 0.007
SkinSen 0.111
Carcinogencity 0.011
EI 0.071
Respiratory 0.04
NR-Aromatase 0.002
Antiviral No
Prediction 0.879233