| Ingredient Name | 4-[6-(4-Hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| Pubchem CID | 234817 |
| Iupac name | 4-[6-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol |
| Molecular Formula | C20H22O6 |
| Molecular Weight | 358.4 |
| Isomeric smiles | COC1=C(C=CC(=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)O |
| InChI | InChI=1S/C20H22O6/c1-23-17-7-11(3-5-15(17)21)19-13-9-26-20(14(13)10-25-19)12-4-6-16(22)18(8-12)24-2/h3-8,13-14,19-22H,9-10H2,1-2H3 |
| InChIKey | HGXBRUKMWQGOIE-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN009971 ChEMBL: CHEMBL2252392 |
| nHA(Number of hydrogen bond acceptors) | 6 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 4 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 8 |
| nHet(Number of heteroatoms) | 6 |
| nRig(Number of rigid bonds) | 21 |
| Flexibility | 0.19 |
| Stereo Centers(Number of stereocenters) | 4 |
| TPSA(Topological polar surface area) | 77.38 |
| logS(The logarithm of aqueous solubility value) | -4.05 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.192 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.837 |
| Quantitative Estimate of Drug-likeness | 0.874 |
| Synthetic accessibility score | 3.679 |
| Natural Product-likeness score | 0.997 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.794 |
| MDCK Permeability | 2.23E-05 |
| Pgp-substrate | 0.047 |
| HIA(human intestinal absorption) | 0.008 |
| F20%(20% Oral Bioavailability) | 0.01 |
| F30%(30% Oral Bioavailability) | 0.066 |
| PPB(Plasma protein binding) | 94.77% |
| VD(Volume Distribution) | 1.052 |
| BBB Penetration(Blood brain barrier penetration) | 0.101 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 4.55% |
| CYP1A2 inhibitor | 0.042 |
| CYP1A2 substrate | 0.92 |
| CYP2C19 inhibitor | 0.142 |
| CYP2C19 substrate | 0.732 |
| CYP2C9 inhibitor | 0.427 |
| CYP2C9 substrate | 0.818 |
| CYP2D6 inhibitor | 0.359 |
| CYP2D6 substrate | 0.898 |
| CYP3A4 inhibitor | 0.445 |
| CYP3A4 substrate | 0.513 |
| CL(The clearance of a drug) | 7.898 |
| T1/2 | 0.435 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.951 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.491 |
| IGC50 | 5.023 |
| LC50FM | 5.803 |
| LC50DM | 6.636 |
| NR-AR(Androgen receptor) | 0.436 |
| NR-AR-LBD(Androgen receptor) | 0.189 |
| NR-Aromatase | 0.879 |
| NR-ER(Estrogen receptor) | 0.321 |
| NR-ER-LBD(Estrogen receptor) | 0.821 |
| Skin Sensitization Rule | 4 |
| Skin Sensitization | 0.682 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.297 |
| hERG Blockers | 0.085 |
| H-HT(The human hepatotoxicity) | 0.164 |
| DILI(Drug-induced liver injury) | 0.146 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.735 |
| Respiratory Toxicity | 0.403 |
| AMES Toxicity | 0.296 |
| Carcinogencity | 0.36 |
| SR-ARE(Antioxidant Response Element) | 0.76 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.582 |
| SR-p53 | 0.866 |