Chemoinformaics analysis of alpha-Damascenone
| Molecular Weight | 190.286 | nRot | 2 |
| Heavy Atom Molecular Weight | 172.142 | nRig | 8 |
| Exact Molecular Weight | 190.136 | nRing | 1 |
| Solubility: LogS | -3.767 | nHRing | 0 |
| Solubility: LogP | 3.846 | No. of Aliphatic Rings | 1 |
| Acid Count | 0 | No. of Aromatic Rings | 0 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
| Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
| No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
| nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 0 |
| No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
| No. of Carbon atom | 13 | 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 | 34.5143 |
| nHD | 0 | BPOL | 18.9257 |
| QED | 0.61 |
| Synth | 3.343 |
| Natural Product Likeliness | 1.876 |
| NR-PPAR-gamma | 0.025 |
| Lipinski | Accepted |
| Pfizer | Rejected |
| GSK | Accepted |
| Golden Triangle | Rejected |
| Pgp-inh | 0.744 |
| Pgp-sub | 0.001 |
| HIA | 0.004 |
| CACO-2 | -4.467 |
| MDCK | 0.0000236 |
| BBB | 0.037 |
| PPB | 0.95572 |
| VDSS | 2.67 |
| FU | 0.0439174 |
| CYP1A2-inh | 0.907 |
| CYP1A2-sub | 0.929 |
| CYP2c19-inh | 0.74 |
| CYP2c19-sub | 0.899 |
| CYP2c9-inh | 0.138 |
| CYP2c9-sub | 0.886 |
| CYP2d6-inh | 0.858 |
| CYP2d6-sub | 0.892 |
| CYP3a4-inh | 0.158 |
| CYP3a4-sub | 0.331 |
| CL | 4.117 |
| T12 | 0.651 |
| hERG | 0.029 |
| Ames | 0.057 |
| ROA | 0.645 |
| SkinSen | 0.955 |
| Carcinogencity | 0.869 |
| EI | 0.968 |
| Respiratory | 0.978 |
| NR-Aromatase | 0.132 |
| Antiviral | Yes |
| Prediction | 0.611914 |