Chemoinformaics analysis of Beta-Aminobutyric-Acid


Molecular Weight 207.273 nRot 5
Heavy Atom Molecular Weight 190.137 nRig 7
Exact Molecular Weight 207.126 nRing 1
Solubility: LogS -1.179 nHRing 0
Solubility: LogP -0.605 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 34.0795
nHD 2 BPOL 18.4925
QED 0.778
Synth 2.495
Natural Product Likeliness -0.427
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.003
HIA 0.01
CACO-2 -5.16
MDCK 0.0000212
BBB 0.143
PPB 0.229446
VDSS 0.499
FU 0.674876
CYP1A2-inh 0.048
CYP1A2-sub 0.172
CYP2c19-inh 0.029
CYP2c19-sub 0.256
CYP2c9-inh 0.011
CYP2c9-sub 0.774
CYP2d6-inh 0.05
CYP2d6-sub 0.784
CYP3a4-inh 0.007
CYP3a4-sub 0.234
CL 2.419
T12 0.685
hERG 0.025
Ames 0.008
ROA 0.306
SkinSen 0.102
Carcinogencity 0.067
EI 0.025
Respiratory 0.843
NR-Aromatase 0.003
Antiviral No
Prediction 0.651194