Chemoinformaics analysis of ISOBUTYL VALERATE
| Molecular Weight | 158.241 | nRot | 5 |
| Heavy Atom Molecular Weight | 140.097 | nRig | 1 |
| Exact Molecular Weight | 158.131 | nRing | 0 |
| Solubility: LogS | -2.866 | nHRing | 0 |
| Solubility: LogP | 3.293 | No. of Aliphatic Rings | 0 |
| Acid Count | 0 | No. of Aromatic Rings | 0 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
| Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
| No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
| nHetero | 2 | 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 | 9 | 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 | 28.6363 |
| nHD | 0 | BPOL | 20.6617 |
| QED | 0.574 |
| Synth | 1.774 |
| Natural Product Likeliness | 0.053 |
| NR-PPAR-gamma | 0.005 |
| Lipinski | Accepted |
| Pfizer | Rejected |
| GSK | Accepted |
| Golden Triangle | Rejected |
| Pgp-inh | 0.022 |
| Pgp-sub | 0.002 |
| HIA | 0.003 |
| CACO-2 | -4.26 |
| MDCK | 0.0000295 |
| BBB | 0.951 |
| PPB | 0.792962 |
| VDSS | 0.698 |
| FU | 0.236442 |
| CYP1A2-inh | 0.907 |
| CYP1A2-sub | 0.316 |
| CYP2c19-inh | 0.346 |
| CYP2c19-sub | 0.785 |
| CYP2c9-inh | 0.454 |
| CYP2c9-sub | 0.792 |
| CYP2d6-inh | 0.01 |
| CYP2d6-sub | 0.083 |
| CYP3a4-inh | 0.041 |
| CYP3a4-sub | 0.239 |
| CL | 11.483 |
| T12 | 0.856 |
| hERG | 0.02 |
| Ames | 0.012 |
| ROA | 0.117 |
| SkinSen | 0.761 |
| Carcinogencity | 0.315 |
| EI | 0.983 |
| Respiratory | 0.167 |
| NR-Aromatase | 0.006 |
| Antiviral | No |
| Prediction | 0.94698 |