Chemoinformaics analysis of alpha-Amino-beta-(glycylamino)-propionic acid


Molecular Weight 161.161 nRot 4
Heavy Atom Molecular Weight 150.073 nRig 2
Exact Molecular Weight 161.08 nRing 0
Solubility: LogS -0.854 nHRing 0
Solubility: LogP -3.818 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 22 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 6 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 5 No. of Saturated Rings 0
No. of Nitrogen atom 3 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 21.3907
nHD 4 BPOL 12.2013
QED 0.362
Synth 2.728
Natural Product Likeliness 0.382
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.038
HIA 0.015
CACO-2 -6.365
MDCK 0.00362706
BBB 0.183
PPB 0.0980894
VDSS 0.597
FU 0.903693
CYP1A2-inh 0.006
CYP1A2-sub 0.024
CYP2c19-inh 0.046
CYP2c19-sub 0.045
CYP2c9-inh 0.079
CYP2c9-sub 0.081
CYP2d6-inh 0.008
CYP2d6-sub 0.148
CYP3a4-inh 0.005
CYP3a4-sub 0.017
CL 2.981
T12 0.794
hERG 0.03
Ames 0.1
ROA 0.043
SkinSen 0.223
Carcinogencity 0.03
EI 0.09
Respiratory 0.113
NR-Aromatase 0.005
Antiviral No
Prediction 0.890615