Chemoinformaics analysis of 4-Methylpyrrolidine-2-carboxylic acid


Molecular Weight 129.159 nRot 1
Heavy Atom Molecular Weight 118.071 nRig 6
Exact Molecular Weight 129.079 nRing 1
Solubility: LogS -0.53 nHRing 1
Solubility: LogP -1.916 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 0.526
Synth 3.369
Natural Product Likeliness 1.452
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.002
HIA 0.025
CACO-2 -5.565
MDCK 0.0000379
BBB 0.586
PPB 0.0501621
VDSS 0.582
FU 0.893858
CYP1A2-inh 0.015
CYP1A2-sub 0.089
CYP2c19-inh 0.037
CYP2c19-sub 0.166
CYP2c9-inh 0.007
CYP2c9-sub 0.507
CYP2d6-inh 0.012
CYP2d6-sub 0.383
CYP3a4-inh 0.007
CYP3a4-sub 0.046
CL 7.375
T12 0.737
hERG 0.013
Ames 0.006
ROA 0.798
SkinSen 0.304
Carcinogencity 0.346
EI 0.483
Respiratory 0.693
NR-Aromatase 0.003
Antiviral No
Prediction 0.931206