Chemoinformaics analysis of alliin zwitterion
| Molecular Weight | 177.225 | nRot | 5 |
| Heavy Atom Molecular Weight | 166.137 | nRig | 2 |
| Exact Molecular Weight | 177.046 | nRing | 0 |
| Solubility: LogS | -0.32 | nHRing | 0 |
| Solubility: LogP | -2.698 | No. of Aliphatic Rings | 0 |
| Acid Count | 1 | No. of Aromatic Rings | 0 |
| Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
| Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
| No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
| nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 0 |
| No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
| No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
| No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
| No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
| nHA | 3 | APOL | 23.7607 |
| nHD | 1 | BPOL | 16.1893 |
| QED | 0.389 |
| Synth | 5.794 |
| Natural Product Likeliness | 0.312 |
| NR-PPAR-gamma | 0.012 |
| Lipinski | Accepted |
| Pfizer | Accepted |
| GSK | Accepted |
| Golden Triangle | Rejected |
| Pgp-inh | 0 |
| Pgp-sub | 0.073 |
| HIA | 0.035 |
| CACO-2 | -5.296 |
| MDCK | 0.000388064 |
| BBB | 0.311 |
| PPB | 0.204995 |
| VDSS | 0.449 |
| FU | 0.773238 |
| CYP1A2-inh | 0.004 |
| CYP1A2-sub | 0.059 |
| CYP2c19-inh | 0.021 |
| CYP2c19-sub | 0.062 |
| CYP2c9-inh | 0.026 |
| CYP2c9-sub | 0.699 |
| CYP2d6-inh | 0.005 |
| CYP2d6-sub | 0.16 |
| CYP3a4-inh | 0.007 |
| CYP3a4-sub | 0.029 |
| CL | 2.327 |
| T12 | 0.901 |
| hERG | 0.015 |
| Ames | 0.135 |
| ROA | 0.207 |
| SkinSen | 0.409 |
| Carcinogencity | 0.448 |
| EI | 0.132 |
| Respiratory | 0.865 |
| NR-Aromatase | 0.004 |
| Antiviral | No |
| Prediction | 0.919566 |