Chemoinformaics analysis of Beta-Amino-Isobutyric-Acid


Molecular Weight 157.277 nRot 2
Heavy Atom Molecular Weight 150.221 nRig 1
Exact Molecular Weight 157.002 nRing 0
Solubility: LogS -1.007 nHRing 0
Solubility: LogP -2.879 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 16 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 7 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 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 25.1116
nHD 2 BPOL 15.0404
QED 0.488
Synth 5.074
Natural Product Likeliness 0.412
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.032
HIA 0.076
CACO-2 -6.317
MDCK 0.0233066
BBB 0.026
PPB 0.351136
VDSS 0.572
FU 0.493222
CYP1A2-inh 0.008
CYP1A2-sub 0.094
CYP2c19-inh 0.021
CYP2c19-sub 0.161
CYP2c9-inh 0.003
CYP2c9-sub 0.165
CYP2d6-inh 0.013
CYP2d6-sub 0.224
CYP3a4-inh 0.008
CYP3a4-sub 0.054
CL 1.821
T12 0.733
hERG 0.003
Ames 0.904
ROA 0.161
SkinSen 0.213
Carcinogencity 0.973
EI 0.62
Respiratory 0.894
NR-Aromatase 0.001
Antiviral No
Prediction 0.947917