Chemoinformaics analysis of [ethyl(methyl)amino]acetic acid


Molecular Weight 117.148 nRot 3
Heavy Atom Molecular Weight 106.06 nRig 1
Exact Molecular Weight 117.079 nRing 0
Solubility: LogS 0.587 nHRing 0
Solubility: LogP -2.309 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 3 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 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 18.3887
nHD 1 BPOL 13.6133
QED 0.566
Synth 2.118
Natural Product Likeliness -0.926
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.017
HIA 0.013
CACO-2 -5.588
MDCK 0.00113394
BBB 0.693
PPB 0.0678944
VDSS 0.864
FU 0.946041
CYP1A2-inh 0.016
CYP1A2-sub 0.257
CYP2c19-inh 0.026
CYP2c19-sub 0.296
CYP2c9-inh 0.008
CYP2c9-sub 0.521
CYP2d6-inh 0.014
CYP2d6-sub 0.558
CYP3a4-inh 0.004
CYP3a4-sub 0.068
CL 10.249
T12 0.751
hERG 0.02
Ames 0.016
ROA 0.259
SkinSen 0.409
Carcinogencity 0.359
EI 0.886
Respiratory 0.875
NR-Aromatase 0.003
Antiviral No
Prediction 0.955665