Chemoinformaics analysis of 1-Methyl-pyrrolidine-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 | -0.616 | nHRing | 1 |
Solubility: LogP | -2.188 | 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 | 1 | BPOL | 13.6133 |
QED | 0.548 |
Synth | 2.598 |
Natural Product Likeliness | 0.139 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.005 |
HIA | 0.351 |
CACO-2 | -5.691 |
MDCK | 0.000392327 |
BBB | 0.896 |
PPB | 0.111945 |
VDSS | 0.811 |
FU | 0.96321 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.157 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.573 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.396 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.479 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.05 |
CL | 9.82 |
T12 | 0.738 |
hERG | 0.012 |
Ames | 0.008 |
ROA | 0.033 |
SkinSen | 0.162 |
Carcinogencity | 0.075 |
EI | 0.418 |
Respiratory | 0.343 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.931206 |