Chemoinformaics analysis of L-Aminobutyric-Acid


Molecular Weight 234.296 nRot 6
Heavy Atom Molecular Weight 212.12 nRig 1
Exact Molecular Weight 234.158 nRing 0
Solubility: LogS -1.328 nHRing 0
Solubility: LogP -1.652 No. of Aliphatic Rings 0
Acid Count 2 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 36.7774
nHD 2 BPOL 23.2626
QED 0.587
Synth 2.271
Natural Product Likeliness 1.174
NR-PPAR-gamma 0.007
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.002
Pgp-sub 0.025
HIA 0.059
CACO-2 -5.357
MDCK 0.00293047
BBB 0.702
PPB 0.186026
VDSS 0.509
FU 0.81678
CYP1A2-inh 0.032
CYP1A2-sub 0.074
CYP2c19-inh 0.054
CYP2c19-sub 0.105
CYP2c9-inh 0.01
CYP2c9-sub 0.39
CYP2d6-inh 0.065
CYP2d6-sub 0.274
CYP3a4-inh 0.014
CYP3a4-sub 0.045
CL 8.958
T12 0.632
hERG 0.025
Ames 0.02
ROA 0.448
SkinSen 0.305
Carcinogencity 0.102
EI 0.191
Respiratory 0.532
NR-Aromatase 0.005
Antiviral No
Prediction 0.661932