Chemoinformaics analysis of gamma-Glutamyl-beta-cyanoalanine


Molecular Weight 243.219 nRot 7
Heavy Atom Molecular Weight 230.115 nRig 4
Exact Molecular Weight 243.086 nRing 0
Solubility: LogS -1.266 nHRing 0
Solubility: LogP -3.528 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 31.0083
nHD 4 BPOL 16.2157
QED 0.431
Synth 3.116
Natural Product Likeliness 0.272
NR-PPAR-gamma 0.019
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.059
HIA 0.824
CACO-2 -6.331
MDCK 0.00391069
BBB 0.399
PPB 0.127954
VDSS 0.384
FU 0.810669
CYP1A2-inh 0.002
CYP1A2-sub 0.019
CYP2c19-inh 0.026
CYP2c19-sub 0.027
CYP2c9-inh 0.045
CYP2c9-sub 0.325
CYP2d6-inh 0.015
CYP2d6-sub 0.078
CYP3a4-inh 0.016
CYP3a4-sub 0.003
CL 2.579
T12 0.821
hERG 0.01
Ames 0.023
ROA 0.005
SkinSen 0.269
Carcinogencity 0.125
EI 0.064
Respiratory 0.542
NR-Aromatase 0.01
Antiviral No
Prediction 0.91758