Chemoinformaics analysis of (S)-2-Carboxy-1,1-dimethylpyrrolidinium chloride


Molecular Weight 179.647 nRot 1
Heavy Atom Molecular Weight 165.535 nRig 21
Exact Molecular Weight 179.071 nRing 1
Solubility: LogS -6.998 nHRing 1
Solubility: LogP 7.517 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 7 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 1 APOL 25.9091
nHD 1 BPOL 17.1929
QED 0.439
Synth 4.788
Natural Product Likeliness 3.05
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.258
Pgp-sub 0
HIA 0.007
CACO-2 -4.578
MDCK 0.00000635
BBB 0.884
PPB 0.994606
VDSS 2.739
FU 0.0159935
CYP1A2-inh 0.059
CYP1A2-sub 0.466
CYP2c19-inh 0.075
CYP2c19-sub 0.935
CYP2c9-inh 0.109
CYP2c9-sub 0.465
CYP2d6-inh 0.015
CYP2d6-sub 0.685
CYP3a4-inh 0.236
CYP3a4-sub 0.527
CL 13.85
T12 0.008
hERG 0.006
Ames 0.021
ROA 0.105
SkinSen 0.009
Carcinogencity 0.037
EI 0.008
Respiratory 0.804
NR-Aromatase 0.005
Antiviral No
Prediction 0.541627