Chemoinformaics analysis of gamma-Glutamylaspartic acid


Molecular Weight 262.218 nRot 8
Heavy Atom Molecular Weight 248.106 nRig 4
Exact Molecular Weight 262.08 nRing 0
Solubility: LogS -1.299 nHRing 0
Solubility: LogP -4.188 No. of Aliphatic Rings 0
Acid Count 3 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 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 14 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 7 No. of Arom Bond 0
nHA 5 APOL 32.1791
nHD 5 BPOL 17.5169
QED 0.342
Synth 2.763
Natural Product Likeliness 0.654
NR-PPAR-gamma 0.028
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.124
HIA 0.077
CACO-2 -6.57
MDCK 0.00370073
BBB 0.101
PPB 0.140482
VDSS 0.463
FU 0.724019
CYP1A2-inh 0
CYP1A2-sub 0.008
CYP2c19-inh 0.03
CYP2c19-sub 0.026
CYP2c9-inh 0.055
CYP2c9-sub 0.599
CYP2d6-inh 0.01
CYP2d6-sub 0.091
CYP3a4-inh 0.02
CYP3a4-sub 0.001
CL 2.727
T12 0.709
hERG 0.006
Ames 0.018
ROA 0.002
SkinSen 0.138
Carcinogencity 0.022
EI 0.085
Respiratory 0.024
NR-Aromatase 0.005
Antiviral No
Prediction 0.732587