Chemoinformaics analysis of ISOCUCURBITACIN B
| Molecular Weight | 558.712 | nRot | 5 |
| Heavy Atom Molecular Weight | 512.344 | nRig | 25 |
| Exact Molecular Weight | 558.319 | nRing | 4 |
| Solubility: LogS | -4.219 | nHRing | 0 |
| Solubility: LogP | 2.621 | No. of Aliphatic Rings | 4 |
| Acid Count | 0 | No. of Aromatic Rings | 0 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
| Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
| No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
| nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 3 |
| No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
| No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
| No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
| No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
| nHA | 8 | APOL | 90.5285 |
| nHD | 3 | BPOL | 51.3555 |
| QED | 0.265 |
| Synth | 5.399 |
| Natural Product Likeliness | 3.075 |
| NR-PPAR-gamma | 0.438 |
| Lipinski | Accepted |
| Pfizer | Accepted |
| GSK | Rejected |
| Golden Triangle | Rejected |
| Pgp-inh | 0.989 |
| Pgp-sub | 0.042 |
| HIA | 0.79 |
| CACO-2 | -5.176 |
| MDCK | 0.0000231 |
| BBB | 0.951 |
| PPB | 0.746885 |
| VDSS | 0.548 |
| FU | 0.190492 |
| CYP1A2-inh | 0.001 |
| CYP1A2-sub | 0.141 |
| CYP2c19-inh | 0.021 |
| CYP2c19-sub | 0.872 |
| CYP2c9-inh | 0.033 |
| CYP2c9-sub | 0.119 |
| CYP2d6-inh | 0.011 |
| CYP2d6-sub | 0.078 |
| CYP3a4-inh | 0.754 |
| CYP3a4-sub | 0.646 |
| CL | 3.831 |
| T12 | 0.186 |
| hERG | 0.003 |
| Ames | 0.024 |
| ROA | 0.891 |
| SkinSen | 0.017 |
| Carcinogencity | 0.91 |
| EI | 0.006 |
| Respiratory | 0.968 |
| NR-Aromatase | 0.869 |
| Antiviral | Yes |
| Prediction | 0.827507 |