Chemoinformaics analysis of ALPHA-TRUXINIC-ACID
| Molecular Weight | 472.71 | nRot | 2 |
| Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
| Exact Molecular Weight | 472.355 | nRing | 5 |
| Solubility: LogS | -4.145 | nHRing | 0 |
| Solubility: LogP | 5.212 | No. of Aliphatic Rings | 5 |
| Acid Count | 1 | No. of Aromatic Rings | 0 |
| Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
| Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
| No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
| nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
| nBridge Head | 0 | No. Saturated Carbocycles | 5 |
| No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
| No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
| No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
| No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
| nHA | 3 | APOL | 85.3141 |
| nHD | 3 | BPOL | 49.0219 |
| QED | 0.427 |
| Synth | 4.874 |
| Natural Product Likeliness | 3.154 |
| NR-PPAR-gamma | 0.479 |
| Lipinski | Accepted |
| Pfizer | Accepted |
| GSK | Rejected |
| Golden Triangle | Rejected |
| Pgp-inh | 0.003 |
| Pgp-sub | 0 |
| HIA | 0.047 |
| CACO-2 | -5.297 |
| MDCK | 0.0000194 |
| BBB | 0.721 |
| PPB | 0.961633 |
| VDSS | 0.751 |
| FU | 0.0384961 |
| CYP1A2-inh | 0.004 |
| CYP1A2-sub | 0.524 |
| CYP2c19-inh | 0.008 |
| CYP2c19-sub | 0.935 |
| CYP2c9-inh | 0.094 |
| CYP2c9-sub | 0.634 |
| CYP2d6-inh | 0.002 |
| CYP2d6-sub | 0.513 |
| CYP3a4-inh | 0.061 |
| CYP3a4-sub | 0.209 |
| CL | 2.812 |
| T12 | 0.028 |
| hERG | 0.01 |
| Ames | 0.019 |
| ROA | 0.271 |
| SkinSen | 0.04 |
| Carcinogencity | 0.016 |
| EI | 0.01 |
| Respiratory | 0.909 |
| NR-Aromatase | 0.151 |
| Antiviral | No |
| Prediction | 0.595085 |