| Ingredient Name | Irilone |
| Pubchem CID | 5281779 |
| Iupac name | 9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one |
| Molecular Formula | C16H10O6 |
| Molecular Weight | 298.25 |
| Isomeric smiles | C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O |
| InChI | InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2 |
| InChIKey | NUGRQNBDTZWXTP-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN030347 SymMap: SMIT05791 TCM-ID: TCMC601 TCMSID: 3670 TCMSP: 3769 ChEMBL: CHEMBL3527329 |
| nHA(Number of hydrogen bond acceptors) | 6 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 13 |
| nHet(Number of heteroatoms) | 6 |
| nRig(Number of rigid bonds) | 22 |
| Flexibility | 0.045 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 89.13 |
| logS(The logarithm of aqueous solubility value) | -3.867 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.875 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.559 |
| Quantitative Estimate of Drug-likeness | 0.718 |
| Synthetic accessibility score | 2.577 |
| Natural Product-likeness score | 1.491 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.752 |
| MDCK Permeability | 1.86E-05 |
| Pgp-substrate | 0.001 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.002 |
| F30%(30% Oral Bioavailability) | 0.01 |
| PPB(Plasma protein binding) | 99.00% |
| VD(Volume Distribution) | 0.5 |
| BBB Penetration(Blood brain barrier penetration) | 0.013 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 2.32% |
| CYP1A2 inhibitor | 0.965 |
| CYP1A2 substrate | 0.153 |
| CYP2C19 inhibitor | 0.918 |
| CYP2C19 substrate | 0.058 |
| CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 0.891 |
| CYP2D6 inhibitor | 0.877 |
| CYP2D6 substrate | 0.568 |
| CYP3A4 inhibitor | 0.766 |
| CYP3A4 substrate | 0.102 |
| CL(The clearance of a drug) | 10.034 |
| T1/2 | 0.497 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.934 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.039 |
| IGC50 | 4.251 |
| LC50FM | 5.103 |
| LC50DM | 6.437 |
| NR-AR(Androgen receptor) | 0.136 |
| NR-AR-LBD(Androgen receptor) | 0.556 |
| NR-Aromatase | 0.194 |
| NR-ER(Estrogen receptor) | 0.946 |
| NR-ER-LBD(Estrogen receptor) | 0.953 |
| Skin Sensitization Rule | 4 |
| Skin Sensitization | 0.8 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.537 |
| hERG Blockers | 0.044 |
| H-HT(The human hepatotoxicity) | 0.076 |
| DILI(Drug-induced liver injury) | 0.601 |
| Eye Corrosion | 0.008 |
| Eye Irritation | 0.907 |
| Respiratory Toxicity | 0.087 |
| AMES Toxicity | 0.128 |
| Carcinogencity | 0.789 |
| SR-ARE(Antioxidant Response Element) | 0.92 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.903 |
| SR-p53 | 0.959 |