Chemoinformaics analysis of gamma-Aminobutyric acid


Molecular Weight 103.121 nRot 3
Heavy Atom Molecular Weight 94.049 nRig 11
Exact Molecular Weight 103.063 nRing 0
Solubility: LogS -5.178 nHRing 0
Solubility: LogP 5.469 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 7 No. of Aromatic Carbocycles 0
nHetero 3 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 2 No. of Arom Bond 0
nHA 2 APOL 15.3851
nHD 2 BPOL 9.32686
QED 0.535
Synth 3.768
Natural Product Likeliness 3.058
NR-PPAR-gamma 0.017
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.942
Pgp-sub 0
HIA 0.003
CACO-2 -4.495
MDCK 0.0000162
BBB 0.083
PPB 0.977316
VDSS 5.046
FU 0.0222341
CYP1A2-inh 0.387
CYP1A2-sub 0.595
CYP2c19-inh 0.296
CYP2c19-sub 0.943
CYP2c9-inh 0.27
CYP2c9-sub 0.648
CYP2d6-inh 0.177
CYP2d6-sub 0.41
CYP3a4-inh 0.485
CYP3a4-sub 0.425
CL 10.404
T12 0.081
hERG 0.011
Ames 0.009
ROA 0.055
SkinSen 0.046
Carcinogencity 0.879
EI 0.275
Respiratory 0.222
NR-Aromatase 0.029
Antiviral No
Prediction 0.95997