Chemoinformaics analysis of 4-AMINO-BUTYRIC-ACID


Molecular Weight 103.121 nRot 3
Heavy Atom Molecular Weight 94.049 nRig 1
Exact Molecular Weight 103.063 nRing 0
Solubility: LogS 0.681 nHRing 0
Solubility: LogP -2.926 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 0.52
Synth 1.847
Natural Product Likeliness 0.976
NR-PPAR-gamma 0.033
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0.004
HIA 0.036
CACO-2 -6.05
MDCK 0.00443089
BBB 0.517
PPB 0.076489
VDSS 0.584
FU 0.867643
CYP1A2-inh 0.011
CYP1A2-sub 0.076
CYP2c19-inh 0.02
CYP2c19-sub 0.057
CYP2c9-inh 0.007
CYP2c9-sub 0.621
CYP2d6-inh 0.007
CYP2d6-sub 0.302
CYP3a4-inh 0.007
CYP3a4-sub 0.041
CL 5.269
T12 0.725
hERG 0.016
Ames 0.151
ROA 0.157
SkinSen 0.261
Carcinogencity 0.12
EI 0.403
Respiratory 0.341
NR-Aromatase 0.005
Antiviral No
Prediction 0.95997