Chemoinformaics analysis of Pyrrolidine
Molecular Weight | 71.123 | nRot | 0 |
Heavy Atom Molecular Weight | 62.051 | nRig | 42 |
Exact Molecular Weight | 71.0735 | nRing | 1 |
Solubility: LogS | -3.11 | nHRing | 1 |
Solubility: LogP | 5.035 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 13.7811 |
nHD | 1 | BPOL | 9.59886 |
QED | 0.27 |
Synth | 5.764 |
Natural Product Likeliness | 1.903 |
NR-PPAR-gamma | 0.069 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.021 |
HIA | 0.007 |
CACO-2 | -5.52 |
MDCK | 0.0000199 |
BBB | 0.166 |
PPB | 0.872863 |
VDSS | 0.997 |
FU | 0.104995 |
CYP1A2-inh | 0.069 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.056 |
CYP2c19-sub | 0.953 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.418 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.952 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.949 |
CL | 9.83 |
T12 | 0.48 |
hERG | 0.956 |
Ames | 0.119 |
ROA | 0.16 |
SkinSen | 0.927 |
Carcinogencity | 0.044 |
EI | 0.004 |
Respiratory | 0.348 |
NR-Aromatase | 0.663 |
Antiviral | No |
Prediction | 0.956861 |