Chemoinformaics analysis of Pyrosaccharopine
| Molecular Weight | 446.628 | nRot | 0 |
| Heavy Atom Molecular Weight | 404.292 | nRig | 30 |
| Exact Molecular Weight | 446.303 | nRing | 6 |
| Solubility: LogS | -4.99 | nHRing | 2 |
| Solubility: LogP | 4.21 | No. of Aliphatic Rings | 6 |
| Acid Count | 0 | No. of Aromatic Rings | 0 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
| Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
| No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
| nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 3 |
| No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
| No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
| No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
| No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
| nHA | 5 | APOL | 77.1053 |
| nHD | 3 | BPOL | 45.6067 |
| QED | 0.487 |
| Synth | 5.698 |
| Natural Product Likeliness | 2.854 |
| NR-PPAR-gamma | 0.141 |
| Lipinski | Accepted |
| Pfizer | Accepted |
| GSK | Rejected |
| Golden Triangle | Accepted |
| Pgp-inh | 0.262 |
| Pgp-sub | 0.007 |
| HIA | 0.044 |
| CACO-2 | -4.798 |
| MDCK | 0.0000487 |
| BBB | 0.855 |
| PPB | 0.9743 |
| VDSS | 1.335 |
| FU | 0.0203306 |
| CYP1A2-inh | 0.014 |
| CYP1A2-sub | 0.875 |
| CYP2c19-inh | 0.057 |
| CYP2c19-sub | 0.934 |
| CYP2c9-inh | 0.196 |
| CYP2c9-sub | 0.046 |
| CYP2d6-inh | 0.005 |
| CYP2d6-sub | 0.509 |
| CYP3a4-inh | 0.397 |
| CYP3a4-sub | 0.747 |
| CL | 19.21 |
| T12 | 0.029 |
| hERG | 0.026 |
| Ames | 0.037 |
| ROA | 0.898 |
| SkinSen | 0.351 |
| Carcinogencity | 0.82 |
| EI | 0.007 |
| Respiratory | 0.659 |
| NR-Aromatase | 0.949 |
| Antiviral | Yes |
| Prediction | 0.86898 |