Chemoinformaics analysis of alpha-amino-beta-hydroxybutyric acid


Molecular Weight 119.12 nRot 2
Heavy Atom Molecular Weight 110.048 nRig 1
Exact Molecular Weight 119.058 nRing 0
Solubility: LogS 0.049 nHRing 0
Solubility: LogP -2.015 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 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 3 No. of Arom Bond 0
nHA 3 APOL 16.1871
nHD 3 BPOL 9.32686
QED 0.375
Synth 3.492
Natural Product Likeliness 0.742
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.268
HIA 0.012
CACO-2 -5.161
MDCK 0.010088
BBB 0.414
PPB 0.107634
VDSS 0.655
FU 0.916571
CYP1A2-inh 0.014
CYP1A2-sub 0.068
CYP2c19-inh 0.033
CYP2c19-sub 0.224
CYP2c9-inh 0.008
CYP2c9-sub 0.071
CYP2d6-inh 0.029
CYP2d6-sub 0.29
CYP3a4-inh 0.007
CYP3a4-sub 0.079
CL 3.605
T12 0.924
hERG 0.039
Ames 0.014
ROA 0.022
SkinSen 0.458
Carcinogencity 0.052
EI 0.063
Respiratory 0.297
NR-Aromatase 0.003
Antiviral No
Prediction 0.929133