Chemoinformaics analysis of gamma-amino-alpha-methylenebutyric acid


Molecular Weight 117.148 nRot 4
Heavy Atom Molecular Weight 106.06 nRig 1
Exact Molecular Weight 117.079 nRing 0
Solubility: LogS 0.52 nHRing 0
Solubility: LogP -2.693 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 2 BPOL 12.4733
QED 0.512
Synth 1.881
Natural Product Likeliness 0.643
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.037
CACO-2 -5.678
MDCK 0.000035
BBB 0.273
PPB 0.113521
VDSS 1.214
FU 0.900083
CYP1A2-inh 0.009
CYP1A2-sub 0.083
CYP2c19-inh 0.02
CYP2c19-sub 0.062
CYP2c9-inh 0.002
CYP2c9-sub 0.502
CYP2d6-inh 0.006
CYP2d6-sub 0.299
CYP3a4-inh 0.005
CYP3a4-sub 0.039
CL 6.204
T12 0.771
hERG 0.023
Ames 0.013
ROA 0.051
SkinSen 0.419
Carcinogencity 0.076
EI 0.694
Respiratory 0.502
NR-Aromatase 0.003
Antiviral No
Prediction 0.960466