| Ingredient Name | 5-Hydroxy-4-methoxy-3-methylnaphtho[2,3-c]furan-1(3H)-one |
| Pubchem CID | 71326701 |
| Iupac name | 5-hydroxy-4-methoxy-3-methyl-3H-benzo[f][2]benzofuran-1-one |
| Molecular Formula | C14H12O4 |
| Molecular Weight | 244.24 |
| Isomeric smiles | CC1C2=C(C=C3C=CC=C(C3=C2OC)O)C(=O)O1 |
| InChI | InChI=1S/C14H12O4/c1-7-11-9(14(16)18-7)6-8-4-3-5-10(15)12(8)13(11)17-2/h3-7,15H,1-2H3 |
| InChIKey | IWUVUCGZHFPCHH-UHFFFAOYSA-N |
| External Database Links | TCMSID: 4923 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 13 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 16 |
| Flexibility | 0.062 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 55.76 |
| logS(The logarithm of aqueous solubility value) | -3.332 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.891 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.208 |
| Quantitative Estimate of Drug-likeness | 0.784 |
| Synthetic accessibility score | 3.093 |
| Natural Product-likeness score | 1.601 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.782 |
| MDCK Permeability | 1.90E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.005 |
| F20%(20% Oral Bioavailability) | 0.002 |
| F30%(30% Oral Bioavailability) | 0.003 |
| PPB(Plasma protein binding) | 95.40% |
| VD(Volume Distribution) | 0.629 |
| BBB Penetration(Blood brain barrier penetration) | 0.455 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 5.44% |
| CYP1A2 inhibitor | 0.957 |
| CYP1A2 substrate | 0.928 |
| CYP2C19 inhibitor | 0.589 |
| CYP2C19 substrate | 0.411 |
| CYP2C9 inhibitor | 0.782 |
| CYP2C9 substrate | 0.929 |
| CYP2D6 inhibitor | 0.469 |
| CYP2D6 substrate | 0.407 |
| CYP3A4 inhibitor | 0.46 |
| CYP3A4 substrate | 0.194 |
| CL(The clearance of a drug) | 6.917 |
| T1/2 | 0.637 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.802 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.646 |
| IGC50 | 4.033 |
| LC50FM | 4.83 |
| LC50DM | 5.966 |
| NR-AR(Androgen receptor) | 0.006 |
| NR-AR-LBD(Androgen receptor) | 0.21 |
| NR-Aromatase | 0.707 |
| NR-ER(Estrogen receptor) | 0.14 |
| NR-ER-LBD(Estrogen receptor) | 0.694 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.378 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.124 |
| hERG Blockers | 0.014 |
| H-HT(The human hepatotoxicity) | 0.042 |
| DILI(Drug-induced liver injury) | 0.58 |
| Eye Corrosion | 0.004 |
| Eye Irritation | 0.869 |
| Respiratory Toxicity | 0.357 |
| AMES Toxicity | 0.438 |
| Carcinogencity | 0.807 |
| SR-ARE(Antioxidant Response Element) | 0.729 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.441 |
| SR-p53 | 0.903 |