| Ingredient Name | Mesuaxanthone A |
| Pubchem CID | 5281651 |
| Iupac name | 1,5-dihydroxy-3-methoxyxanthen-9-one |
| Molecular Formula | C14H10O5 |
| Molecular Weight | 258.23 |
| Isomeric smiles | COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC=C3O)O |
| InChI | InChI=1S/C14H10O5/c1-18-7-5-10(16)12-11(6-7)19-14-8(13(12)17)3-2-4-9(14)15/h2-6,15-16H,1H3 |
| InChIKey | IQIGECASJMDDMD-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN034805 TCMSuite: 56749 ChEMBL: CHEMBL363747 |
| nHA(Number of hydrogen bond acceptors) | 5 |
| 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) | 5 |
| nRig(Number of rigid bonds) | 17 |
| Flexibility | 0.059 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 79.9 |
| logS(The logarithm of aqueous solubility value) | -3.447 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 3.053 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.663 |
| Quantitative Estimate of Drug-likeness | 0.655 |
| Synthetic accessibility score | 2.269 |
| Natural Product-likeness score | 1.285 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.918 |
| MDCK Permeability | 1.39E-05 |
| Pgp-substrate | 0.082 |
| HIA(human intestinal absorption) | 0.011 |
| F20%(20% Oral Bioavailability) | 0.004 |
| F30%(30% Oral Bioavailability) | 0.821 |
| PPB(Plasma protein binding) | 92.03% |
| VD(Volume Distribution) | 0.779 |
| BBB Penetration(Blood brain barrier penetration) | 0.021 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 9.72% |
| CYP1A2 inhibitor | 0.983 |
| CYP1A2 substrate | 0.907 |
| CYP2C19 inhibitor | 0.412 |
| CYP2C19 substrate | 0.086 |
| CYP2C9 inhibitor | 0.656 |
| CYP2C9 substrate | 0.927 |
| CYP2D6 inhibitor | 0.72 |
| CYP2D6 substrate | 0.774 |
| CYP3A4 inhibitor | 0.422 |
| CYP3A4 substrate | 0.122 |
| CL(The clearance of a drug) | 5.002 |
| T1/2 | 0.704 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.871 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.634 |
| IGC50 | 4.235 |
| LC50FM | 4.967 |
| LC50DM | 5.254 |
| NR-AR(Androgen receptor) | 0.015 |
| NR-AR-LBD(Androgen receptor) | 0.024 |
| NR-Aromatase | 0.821 |
| NR-ER(Estrogen receptor) | 0.445 |
| NR-ER-LBD(Estrogen receptor) | 0.842 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.832 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.142 |
| hERG Blockers | 0.006 |
| H-HT(The human hepatotoxicity) | 0.248 |
| DILI(Drug-induced liver injury) | 0.97 |
| Eye Corrosion | 0.229 |
| Eye Irritation | 0.953 |
| Respiratory Toxicity | 0.435 |
| AMES Toxicity | 0.754 |
| Carcinogencity | 0.489 |
| SR-ARE(Antioxidant Response Element) | 0.865 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.644 |
| SR-p53 | 0.905 |