Chemoinformaics analysis of Pyrrolidine, 1-propyl-
Molecular Weight | 113.204 | nRot | 2 |
Heavy Atom Molecular Weight | 98.084 | nRig | 5 |
Exact Molecular Weight | 113.12 | nRing | 1 |
Solubility: LogS | -0.533 | nHRing | 1 |
Solubility: LogP | 1.717 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 22.7919 |
nHD | 0 | BPOL | 16.7581 |
QED | 0.524 |
Synth | 1.572 |
Natural Product Likeliness | -1.489 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.294 |
HIA | 0.005 |
CACO-2 | -4.396 |
MDCK | 0.0000137 |
BBB | 0.986 |
PPB | 0.112779 |
VDSS | 2.334 |
FU | 0.833315 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.652 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.477 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.304 |
CL | 12.331 |
T12 | 0.349 |
hERG | 0.108 |
Ames | 0.014 |
ROA | 0.91 |
SkinSen | 0.858 |
Carcinogencity | 0.36 |
EI | 0.981 |
Respiratory | 0.979 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.956764 |