Chemoinformaics analysis of Methyl isobutyrate
| Molecular Weight | 102.133 | nRot | 1 |
| Heavy Atom Molecular Weight | 92.053 | nRig | 1 |
| Exact Molecular Weight | 102.068 | nRing | 0 |
| Solubility: LogS | -0.84 | nHRing | 0 |
| Solubility: LogP | 1.098 | 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 | 2 | 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 | 5 | No. of Saturated Rings | 0 |
| No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
| No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
| nHA | 2 | APOL | 16.6219 |
| nHD | 0 | BPOL | 12.6361 |
| QED | 0.458 |
| Synth | 2.019 |
| Natural Product Likeliness | 0.417 |
| NR-PPAR-gamma | 0.003 |
| Lipinski | Accepted |
| Pfizer | Accepted |
| GSK | Accepted |
| Golden Triangle | Rejected |
| Pgp-inh | 0 |
| Pgp-sub | 0.001 |
| HIA | 0.003 |
| CACO-2 | -4.193 |
| MDCK | 0.000035 |
| BBB | 0.99 |
| PPB | 0.189387 |
| VDSS | 0.993 |
| FU | 0.837972 |
| CYP1A2-inh | 0.609 |
| CYP1A2-sub | 0.655 |
| CYP2c19-inh | 0.12 |
| CYP2c19-sub | 0.894 |
| CYP2c9-inh | 0.016 |
| CYP2c9-sub | 0.268 |
| CYP2d6-inh | 0.013 |
| CYP2d6-sub | 0.522 |
| CYP3a4-inh | 0.012 |
| CYP3a4-sub | 0.346 |
| CL | 8.099 |
| T12 | 0.812 |
| hERG | 0.011 |
| Ames | 0.028 |
| ROA | 0.069 |
| SkinSen | 0.229 |
| Carcinogencity | 0.058 |
| EI | 0.982 |
| Respiratory | 0.11 |
| NR-Aromatase | 0.003 |
| Antiviral | No |
| Prediction | 0.946276 |