| Ingredient Name | 1,2,3,6-Tetrahydropyridine |
| Pubchem CID | 12750 |
| Iupac name | 1,2,3,6-tetrahydropyridine |
| Molecular Formula | C5H9N |
| Molecular Weight | 83.13 |
| Isomeric smiles | C1CNCC=C1 |
| InChI | InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2 |
| InChIKey | FTAHXMZRJCZXDL-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN000673 |
| nHA(Number of hydrogen bond acceptors) | 1 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 1 |
| nRig(Number of rigid bonds) | 6 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 12.03 |
| logS(The logarithm of aqueous solubility value) | 0.844 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 0.649 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 0.426 |
| Quantitative Estimate of Drug-likeness | 0.421 |
| Synthetic accessibility score | 3.419 |
| Natural Product-likeness score | 1.287 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.489 |
| MDCK Permeability | 4.53E-06 |
| Pgp-substrate | 0.937 |
| HIA(human intestinal absorption) | 0.005 |
| F20%(20% Oral Bioavailability) | 0.002 |
| F30%(30% Oral Bioavailability) | 0.193 |
| PPB(Plasma protein binding) | 12.92% |
| VD(Volume Distribution) | 1.703 |
| BBB Penetration(Blood brain barrier penetration) | 0.964 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 86.83% |
| CYP1A2 inhibitor | 0.056 |
| CYP1A2 substrate | 0.143 |
| CYP2C19 inhibitor | 0.031 |
| CYP2C19 substrate | 0.765 |
| CYP2C9 inhibitor | 0.003 |
| CYP2C9 substrate | 0.248 |
| CYP2D6 inhibitor | 0.222 |
| CYP2D6 substrate | 0.811 |
| CYP3A4 inhibitor | 0.016 |
| CYP3A4 substrate | 0.22 |
| CL(The clearance of a drug) | 10.496 |
| T1/2 | 0.664 |
| NonBiodegradable Rule | 2 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.004 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.044 |
| IGC50 | 1.934 |
| LC50FM | 2.63 |
| LC50DM | 3.433 |
| NR-AR(Androgen receptor) | 0.007 |
| NR-AR-LBD(Androgen receptor) | 0.002 |
| NR-Aromatase | 0.004 |
| NR-ER(Estrogen receptor) | 0.071 |
| NR-ER-LBD(Estrogen receptor) | 0.003 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.929 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.262 |
| hERG Blockers | 0.013 |
| H-HT(The human hepatotoxicity) | 0.113 |
| DILI(Drug-induced liver injury) | 0.025 |
| Eye Corrosion | 0.946 |
| Eye Irritation | 0.894 |
| Respiratory Toxicity | 0.791 |
| AMES Toxicity | 0.124 |
| Carcinogencity | 0.253 |
| SR-ARE(Antioxidant Response Element) | 0.035 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.012 |
| SR-p53 | 0.006 |