Chemoinformaics analysis of butylphenyl-ketone
| Molecular Weight | 404.594 | nRot | 7 |
| Heavy Atom Molecular Weight | 368.306 | nRig | 17 |
| Exact Molecular Weight | 404.272 | nRing | 3 |
| Solubility: LogS | -5.331 | nHRing | 0 |
| Solubility: LogP | 7.38 | No. of Aliphatic Rings | 1 |
| Acid Count | 0 | No. of Aromatic Rings | 2 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
| Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
| No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
| nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 1 |
| No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 0 |
| No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
| No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
| No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
| nHA | 2 | APOL | 72.3685 |
| nHD | 0 | BPOL | 37.8515 |
| QED | 0.462 |
| Synth | 2.333 |
| Natural Product Likeliness | -0.433 |
| NR-PPAR-gamma | 0.099 |
| Lipinski | Accepted |
| Pfizer | Rejected |
| GSK | Rejected |
| Golden Triangle | Rejected |
| Pgp-inh | 0.996 |
| Pgp-sub | 0.004 |
| HIA | 0.008 |
| CACO-2 | -5.649 |
| MDCK | 0.000006 |
| BBB | 0.039 |
| PPB | 0.975836 |
| VDSS | 0.851 |
| FU | 0.0114329 |
| CYP1A2-inh | 0.155 |
| CYP1A2-sub | 0.861 |
| CYP2c19-inh | 0.652 |
| CYP2c19-sub | 0.08 |
| CYP2c9-inh | 0.646 |
| CYP2c9-sub | 0.68 |
| CYP2d6-inh | 0.298 |
| CYP2d6-sub | 0.388 |
| CYP3a4-inh | 0.366 |
| CYP3a4-sub | 0.653 |
| CL | 2.113 |
| T12 | 0.031 |
| hERG | 0.361 |
| Ames | 0.025 |
| ROA | 0.554 |
| SkinSen | 0.184 |
| Carcinogencity | 0.048 |
| EI | 0.204 |
| Respiratory | 0.084 |
| NR-Aromatase | 0.666 |
| Antiviral | No |
| Prediction | 0.68368 |