| Ingredient Name | Leonurine |
| Pubchem CID | 161464 |
| Iupac name | 4-(diaminomethylideneamino)butyl 4-hydroxy-3,5-dimethoxybenzoate |
| Molecular Formula | C14H21N3O5 |
| Molecular Weight | 311.33 |
| Isomeric smiles | COC1=CC(=CC(=C1O)OC)C(=O)OCCCCN=C(N)N |
| InChI | InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17) |
| InChIKey | WNGSUWLDMZFYNZ-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN032907 SymMap: SMIT01479 TCMSID: 1406 ChEMBL: CHEMBL1290284 |
| nHA(Number of hydrogen bond acceptors) | 8 |
| nHD(Number of hydrogen bond donors) | 5 |
| nRot(Number of rotatable bonds) | 9 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 8 |
| nRig(Number of rigid bonds) | 8 |
| Flexibility | 1.125 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 129.39 |
| logS(The logarithm of aqueous solubility value) | -2.708 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 0.884 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 0.662 |
| Quantitative Estimate of Drug-likeness | 0.278 |
| Synthetic accessibility score | 2.209 |
| Natural Product-likeness score | 0.653 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.114 |
| MDCK Permeability | 7.93E-05 |
| Pgp-substrate | 0.984 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.011 |
| F30%(30% Oral Bioavailability) | 0.022 |
| PPB(Plasma protein binding) | 73.22% |
| VD(Volume Distribution) | 0.969 |
| BBB Penetration(Blood brain barrier penetration) | 0.839 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 35.73% |
| CYP1A2 inhibitor | 0.235 |
| CYP1A2 substrate | 0.351 |
| CYP2C19 inhibitor | 0.014 |
| CYP2C19 substrate | 0.083 |
| CYP2C9 inhibitor | 0.001 |
| CYP2C9 substrate | 0.058 |
| CYP2D6 inhibitor | 0.254 |
| CYP2D6 substrate | 0.709 |
| CYP3A4 inhibitor | 0.022 |
| CYP3A4 substrate | 0.175 |
| CL(The clearance of a drug) | 8.315 |
| T1/2 | 0.629 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.198 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.074 |
| IGC50 | 3.257 |
| LC50FM | 2.894 |
| LC50DM | 4.395 |
| NR-AR(Androgen receptor) | 0.012 |
| NR-AR-LBD(Androgen receptor) | 0.003 |
| NR-Aromatase | 0.007 |
| NR-ER(Estrogen receptor) | 0.167 |
| NR-ER-LBD(Estrogen receptor) | 0.016 |
| Skin Sensitization Rule | 4 |
| Skin Sensitization | 0.204 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.015 |
| hERG Blockers | 0.281 |
| H-HT(The human hepatotoxicity) | 0.035 |
| DILI(Drug-induced liver injury) | 0.123 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.013 |
| Respiratory Toxicity | 0.189 |
| AMES Toxicity | 0.01 |
| Carcinogencity | 0.042 |
| SR-ARE(Antioxidant Response Element) | 0.172 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.013 |
| SR-p53 | 0.021 |