Chemoinformaics analysis of Calarene epoxide
| Molecular Weight | 220.356 | nRot | 0 |
| Heavy Atom Molecular Weight | 196.164 | nRig | 15 |
| Exact Molecular Weight | 220.183 | nRing | 4 |
| Solubility: LogS | -5.048 | nHRing | 1 |
| Solubility: LogP | 4.135 | No. of Aliphatic Rings | 4 |
| Acid Count | 0 | No. of Aromatic Rings | 0 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
| Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 1 |
| No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
| nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 3 |
| No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
| No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
| No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
| No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
| nHA | 1 | APOL | 41.855 |
| nHD | 0 | BPOL | 25.813 |
| QED | 0.568 |
| Synth | 5.194 |
| Natural Product Likeliness | 3.379 |
| NR-PPAR-gamma | 0.009 |
| Lipinski | Accepted |
| Pfizer | Rejected |
| GSK | Rejected |
| Golden Triangle | Accepted |
| Pgp-inh | 0.072 |
| Pgp-sub | 0 |
| HIA | 0.004 |
| CACO-2 | -4.766 |
| MDCK | 0.0000283 |
| BBB | 0.744 |
| PPB | 0.907621 |
| VDSS | 1.443 |
| FU | 0.0774151 |
| CYP1A2-inh | 0.138 |
| CYP1A2-sub | 0.494 |
| CYP2c19-inh | 0.149 |
| CYP2c19-sub | 0.944 |
| CYP2c9-inh | 0.334 |
| CYP2c9-sub | 0.275 |
| CYP2d6-inh | 0.014 |
| CYP2d6-sub | 0.843 |
| CYP3a4-inh | 0.083 |
| CYP3a4-sub | 0.426 |
| CL | 20.183 |
| T12 | 0.058 |
| hERG | 0.02 |
| Ames | 0.024 |
| ROA | 0.525 |
| SkinSen | 0.722 |
| Carcinogencity | 0.035 |
| EI | 0.076 |
| Respiratory | 0.956 |
| NR-Aromatase | 0.157 |
| Antiviral | Yes |
| Prediction | 0.816543 |