Chemoinformaics analysis of L-proline
Molecular Weight | 115.132 | nRot | 1 |
Heavy Atom Molecular Weight | 106.06 | nRig | 6 |
Exact Molecular Weight | 115.063 | nRing | 1 |
Solubility: LogS | -0.967 | nHRing | 1 |
Solubility: LogP | -2.616 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 5 | 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 | 17.0551 |
nHD | 2 | BPOL | 10.4669 |
QED | 0.498 |
Synth | 2.736 |
Natural Product Likeliness | 0.98 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.002 |
HIA | 0.317 |
CACO-2 | -5.666 |
MDCK | 0.0000508 |
BBB | 0.414 |
PPB | 0.1122 |
VDSS | 0.691 |
FU | 0.947649 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.083 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.367 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.357 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.025 |
CL | 5.273 |
T12 | 0.647 |
hERG | 0.014 |
Ames | 0.013 |
ROA | 0.132 |
SkinSen | 0.289 |
Carcinogencity | 0.19 |
EI | 0.696 |
Respiratory | 0.363 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.967727 |