Chemoinformaics analysis of 2-Aminobutyric acid


Molecular Weight 103.121 nRot 2
Heavy Atom Molecular Weight 94.049 nRig 2
Exact Molecular Weight 103.063 nRing 0
Solubility: LogS -4.572 nHRing 0
Solubility: LogP 6.43 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 0.208
Synth 2.766
Natural Product Likeliness 1.068
NR-PPAR-gamma 0.8
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.004
Pgp-sub 0.959
HIA 0.015
CACO-2 -4.746
MDCK 0.0000332
BBB 0.076
PPB 0.971934
VDSS 0.766
FU 0.0187703
CYP1A2-inh 0.537
CYP1A2-sub 0.155
CYP2c19-inh 0.28
CYP2c19-sub 0.054
CYP2c9-inh 0.374
CYP2c9-sub 0.914
CYP2d6-inh 0.019
CYP2d6-sub 0.064
CYP3a4-inh 0.587
CYP3a4-sub 0.058
CL 9.062
T12 0.6
hERG 0.184
Ames 0.017
ROA 0.013
SkinSen 0.953
Carcinogencity 0.152
EI 0.114
Respiratory 0.197
NR-Aromatase 0.621
Antiviral No
Prediction 0.959083