Chemoinformaics analysis of 2-[[2-[(2-AMINOACETYL)AMINO]ACETYL]AMINO]ACETIC ACID


Molecular Weight 189.171 nRot 5
Heavy Atom Molecular Weight 178.083 nRig 0
Exact Molecular Weight 189.075 nRing 0
Solubility: LogS -7.535 nHRing 0
Solubility: LogP 12.272 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 11 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 23.8627
nHD 4 BPOL 14.2093
QED 0.13
Synth 1.497
Natural Product Likeliness 0.25
NR-PPAR-gamma 0.173
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.356
MDCK 0.00000262
BBB 0.002
PPB 0.992208
VDSS 4.663
FU 0.00873623
CYP1A2-inh 0.04
CYP1A2-sub 0.128
CYP2c19-inh 0.103
CYP2c19-sub 0.043
CYP2c9-inh 0.018
CYP2c9-sub 0.974
CYP2d6-inh 0.07
CYP2d6-sub 0.012
CYP3a4-inh 0.126
CYP3a4-sub 0.01
CL 4.823
T12 0.013
hERG 0.578
Ames 0.007
ROA 0.006
SkinSen 0.981
Carcinogencity 0.017
EI 0.915
Respiratory 0.298
NR-Aromatase 0.115
Antiviral No
Prediction 0.866815