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 |