| Ingredient Name | Digiferruginol |
| Pubchem CID | 32209 |
| Iupac name | 1-hydroxy-2-(hydroxymethyl)anthracene-9,10-dione |
| Molecular Formula | C15H10O4 |
| Molecular Weight | 254.24 |
| Isomeric smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)CO)O |
| InChI | InChI=1S/C15H10O4/c16-7-8-5-6-11-12(13(8)17)15(19)10-4-2-1-3-9(10)14(11)18/h1-6,16-17H,7H2 |
| InChIKey | JCZCSQSSSAHDCB-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN023373 SymMap: SMIT07809 TCM-ID: TCMC3169 TCMSID: 5996 ChEMBL: CHEMBL495276 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 14 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 18 |
| Flexibility | 0.056 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 74.6 |
| logS(The logarithm of aqueous solubility value) | -3.847 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.847 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.269 |
| Quantitative Estimate of Drug-likeness | 0.692 |
| Synthetic accessibility score | 2.088 |
| Natural Product-likeness score | 1.051 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.92 |
| MDCK Permeability | 1.34E-05 |
| Pgp-substrate | 0.001 |
| HIA(human intestinal absorption) | 0.013 |
| F20%(20% Oral Bioavailability) | 0.01 |
| F30%(30% Oral Bioavailability) | 0.998 |
| PPB(Plasma protein binding) | 98.30% |
| VD(Volume Distribution) | 0.513 |
| BBB Penetration(Blood brain barrier penetration) | 0.284 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 1.59% |
| CYP1A2 inhibitor | 0.927 |
| CYP1A2 substrate | 0.094 |
| CYP2C19 inhibitor | 0.201 |
| CYP2C19 substrate | 0.061 |
| CYP2C9 inhibitor | 0.512 |
| CYP2C9 substrate | 0.137 |
| CYP2D6 inhibitor | 0.247 |
| CYP2D6 substrate | 0.257 |
| CYP3A4 inhibitor | 0.398 |
| CYP3A4 substrate | 0.174 |
| CL(The clearance of a drug) | 4.437 |
| T1/2 | 0.331 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.962 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.036 |
| IGC50 | 4.979 |
| LC50FM | 4.951 |
| LC50DM | 6.563 |
| NR-AR(Androgen receptor) | 0.025 |
| NR-AR-LBD(Androgen receptor) | 0.452 |
| NR-Aromatase | 0.664 |
| NR-ER(Estrogen receptor) | 0.811 |
| NR-ER-LBD(Estrogen receptor) | 0.732 |
| Skin Sensitization Rule | 3 |
| Skin Sensitization | 0.194 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.167 |
| hERG Blockers | 0.018 |
| H-HT(The human hepatotoxicity) | 0.046 |
| DILI(Drug-induced liver injury) | 0.906 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.955 |
| Respiratory Toxicity | 0.044 |
| AMES Toxicity | 0.897 |
| Carcinogencity | 0.953 |
| SR-ARE(Antioxidant Response Element) | 0.919 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.728 |
| SR-p53 | 0.848 |