Chemoinformaics analysis of 2-Pyrrolidineacetic acid


Molecular Weight 129.159 nRot 2
Heavy Atom Molecular Weight 118.071 nRig 6
Exact Molecular Weight 129.079 nRing 1
Solubility: LogS -0.474 nHRing 1
Solubility: LogP -2.62 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 20 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 9 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 1
No. of Carbon atom 6 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 20.0587
nHD 2 BPOL 12.4733
QED 0.56
Synth 2.824
Natural Product Likeliness 1.153
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.003
Pgp-sub 0.002
HIA 0.082
CACO-2 -5.564
MDCK 0.0000208
BBB 0.161
PPB 0.119048
VDSS 0.824
FU 0.930063
CYP1A2-inh 0.014
CYP1A2-sub 0.086
CYP2c19-inh 0.025
CYP2c19-sub 0.223
CYP2c9-inh 0.001
CYP2c9-sub 0.293
CYP2d6-inh 0.008
CYP2d6-sub 0.359
CYP3a4-inh 0.003
CYP3a4-sub 0.06
CL 8.981
T12 0.584
hERG 0.022
Ames 0.046
ROA 0.168
SkinSen 0.537
Carcinogencity 0.625
EI 0.555
Respiratory 0.499
NR-Aromatase 0.003
Antiviral No
Prediction 0.932206