| Ingredient Name | Coclaurine |
| Pubchem CID | 160487 |
| Iupac name | (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol |
| Molecular Formula | C17H19NO3 |
| Molecular Weight | 285.34 |
| Isomeric smiles | COC1=C(C=C2[C@@H](NCCC2=C1)CC3=CC=C(C=C3)O)O |
| InChI | InChI=1S/C17H19NO3/c1-21-17-9-12-6-7-18-15(14(12)10-16(17)20)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,18-20H,6-8H2,1H3/t15-/m0/s1 |
| InChIKey | LVVKXRQZSRUVPY-HNNXBMFYSA-N |
| External Database Links | HERB2.0: HBIN043428 SymMap: SMIT03925 TCMSID: 1481 TCMSP: 1522 ChEMBL: CHEMBL446211 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 3 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 17 |
| Flexibility | 0.176 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 61.72 |
| logS(The logarithm of aqueous solubility value) | -1.996 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.128 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.428 |
| Quantitative Estimate of Drug-likeness | 0.811 |
| Synthetic accessibility score | 2.732 |
| Natural Product-likeness score | 1.365 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.042 |
| MDCK Permeability | 1.46E-05 |
| Pgp-substrate | 0.948 |
| HIA(human intestinal absorption) | 0.017 |
| F20%(20% Oral Bioavailability) | 0.993 |
| F30%(30% Oral Bioavailability) | 0.98 |
| PPB(Plasma protein binding) | 50.67% |
| VD(Volume Distribution) | 2.492 |
| BBB Penetration(Blood brain barrier penetration) | 0.092 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 34.77% |
| CYP1A2 inhibitor | 0.299 |
| CYP1A2 substrate | 0.937 |
| CYP2C19 inhibitor | 0.355 |
| CYP2C19 substrate | 0.45 |
| CYP2C9 inhibitor | 0.037 |
| CYP2C9 substrate | 0.754 |
| CYP2D6 inhibitor | 0.692 |
| CYP2D6 substrate | 0.927 |
| CYP3A4 inhibitor | 0.04 |
| CYP3A4 substrate | 0.68 |
| CL(The clearance of a drug) | 14.283 |
| T1/2 | 0.867 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.724 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.973 |
| IGC50 | 4.835 |
| LC50FM | 5.161 |
| LC50DM | 5.965 |
| NR-AR(Androgen receptor) | 0.026 |
| NR-AR-LBD(Androgen receptor) | 0.051 |
| NR-Aromatase | 0.241 |
| NR-ER(Estrogen receptor) | 0.666 |
| NR-ER-LBD(Estrogen receptor) | 0.587 |
| Skin Sensitization Rule | 4 |
| Skin Sensitization | 0.93 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.796 |
| hERG Blockers | 0.368 |
| H-HT(The human hepatotoxicity) | 0.398 |
| DILI(Drug-induced liver injury) | 0.091 |
| Eye Corrosion | 0.004 |
| Eye Irritation | 0.014 |
| Respiratory Toxicity | 0.897 |
| AMES Toxicity | 0.205 |
| Carcinogencity | 0.108 |
| SR-ARE(Antioxidant Response Element) | 0.612 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.737 |
| SR-p53 | 0.62 |