Chemoinformaics analysis of 2-Methyl-4-pentenal
| Molecular Weight | 98.145 | nRot | 3 |
| Heavy Atom Molecular Weight | 88.065 | nRig | 2 |
| Exact Molecular Weight | 98.0732 | nRing | 0 |
| Solubility: LogS | -0.869 | nHRing | 0 |
| Solubility: LogP | 1.152 | No. of Aliphatic Rings | 0 |
| Acid Count | 0 | No. of Aromatic Rings | 0 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
| Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
| No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
| nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 0 |
| No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
| No. of Carbon atom | 6 | 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 | 17.4899 |
| nHD | 0 | BPOL | 10.9001 |
| QED | 0.385 |
| Synth | 3.632 |
| Natural Product Likeliness | 1.807 |
| NR-PPAR-gamma | 0.528 |
| Lipinski | Accepted |
| Pfizer | Accepted |
| GSK | Accepted |
| Golden Triangle | Rejected |
| Pgp-inh | 0 |
| Pgp-sub | 0 |
| HIA | 0.005 |
| CACO-2 | -4.327 |
| MDCK | 0.0000294 |
| BBB | 0.975 |
| PPB | 0.596411 |
| VDSS | 1.312 |
| FU | 0.42704 |
| CYP1A2-inh | 0.113 |
| CYP1A2-sub | 0.475 |
| CYP2c19-inh | 0.029 |
| CYP2c19-sub | 0.656 |
| CYP2c9-inh | 0.006 |
| CYP2c9-sub | 0.34 |
| CYP2d6-inh | 0.023 |
| CYP2d6-sub | 0.661 |
| CYP3a4-inh | 0.032 |
| CYP3a4-sub | 0.264 |
| CL | 10.207 |
| T12 | 0.819 |
| hERG | 0.015 |
| Ames | 0.152 |
| ROA | 0.026 |
| SkinSen | 0.967 |
| Carcinogencity | 0.039 |
| EI | 0.996 |
| Respiratory | 0.897 |
| NR-Aromatase | 0.01 |
| Antiviral | No |
| Prediction | 0.952376 |