Chemoinformaics analysis of Nonacos-1-en-4-one
| Molecular Weight | 420.766 | nRot | 26 |
| Heavy Atom Molecular Weight | 364.318 | nRig | 23 |
| Exact Molecular Weight | 420.433 | nRing | 0 |
| Solubility: LogS | -2.263 | nHRing | 0 |
| Solubility: LogP | 3.418 | No. of Aliphatic Rings | 0 |
| Acid Count | 0 | No. of Aromatic Rings | 0 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
| Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
| No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
| nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 0 |
| No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
| No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
| No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
| No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
| nHA | 1 | APOL | 86.5724 |
| nHD | 0 | BPOL | 57.0476 |
| QED | 0.87 |
| Synth | 3.876 |
| Natural Product Likeliness | 1.386 |
| NR-PPAR-gamma | 0.008 |
| Lipinski | Accepted |
| Pfizer | Rejected |
| GSK | Accepted |
| Golden Triangle | Accepted |
| Pgp-inh | 0.07 |
| Pgp-sub | 0.941 |
| HIA | 0.008 |
| CACO-2 | -4.736 |
| MDCK | 0.0000171 |
| BBB | 0.988 |
| PPB | 0.777071 |
| VDSS | 4.084 |
| FU | 0.231566 |
| CYP1A2-inh | 0.088 |
| CYP1A2-sub | 0.726 |
| CYP2c19-inh | 0.104 |
| CYP2c19-sub | 0.937 |
| CYP2c9-inh | 0.025 |
| CYP2c9-sub | 0.1 |
| CYP2d6-inh | 0.973 |
| CYP2d6-sub | 0.846 |
| CYP3a4-inh | 0.247 |
| CYP3a4-sub | 0.883 |
| CL | 14.355 |
| T12 | 0.131 |
| hERG | 0.527 |
| Ames | 0.198 |
| ROA | 0.323 |
| SkinSen | 0.059 |
| Carcinogencity | 0.362 |
| EI | 0.011 |
| Respiratory | 0.805 |
| NR-Aromatase | 0.917 |
| Antiviral | No |
| Prediction | 0.684931 |