| Ingredient Name | Yinyanghuo D |
| Pubchem CID | 5315396 |
| Iupac name | 5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one |
| Molecular Formula | C20H18O5 |
| Molecular Weight | 338.4 |
| Isomeric smiles | CC(=CCC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)C |
| InChI | InChI=1S/C20H18O5/c1-11(2)3-4-12-7-13(5-6-15(12)22)18-10-17(24)20-16(23)8-14(21)9-19(20)25-18/h3,5-10,21-23H,4H2,1-2H3 |
| InChIKey | PFQMUQWFRINBBG-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN048633 SymMap: SMIT06313 TCM-ID: TCMC4439 TCMSID: 4273 TCMSP: 4385 ChEMBL: CHEMBL229671 |
| nHA(Number of hydrogen bond acceptors) | 5 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 3 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 5 |
| nRig(Number of rigid bonds) | 19 |
| Flexibility | 0.158 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 90.9 |
| logS(The logarithm of aqueous solubility value) | -3.3 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 4.938 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.038 |
| Quantitative Estimate of Drug-likeness | 0.626 |
| Synthetic accessibility score | 2.661 |
| Natural Product-likeness score | 1.868 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.934 |
| MDCK Permeability | 1.35E-05 |
| Pgp-substrate | 0.975 |
| HIA(human intestinal absorption) | 0.013 |
| F20%(20% Oral Bioavailability) | 0.993 |
| F30%(30% Oral Bioavailability) | 0.999 |
| PPB(Plasma protein binding) | 97.16% |
| VD(Volume Distribution) | 0.706 |
| BBB Penetration(Blood brain barrier penetration) | 0.007 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 3.71% |
| CYP1A2 inhibitor | 0.977 |
| CYP1A2 substrate | 0.207 |
| CYP2C19 inhibitor | 0.913 |
| CYP2C19 substrate | 0.054 |
| CYP2C9 inhibitor | 0.802 |
| CYP2C9 substrate | 0.915 |
| CYP2D6 inhibitor | 0.916 |
| CYP2D6 substrate | 0.719 |
| CYP3A4 inhibitor | 0.636 |
| CYP3A4 substrate | 0.111 |
| CL(The clearance of a drug) | 7.698 |
| T1/2 | 0.717 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.981 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.855 |
| IGC50 | 5.029 |
| LC50FM | 5.763 |
| LC50DM | 6.236 |
| NR-AR(Androgen receptor) | 0.022 |
| NR-AR-LBD(Androgen receptor) | 0.07 |
| NR-Aromatase | 0.917 |
| NR-ER(Estrogen receptor) | 0.953 |
| NR-ER-LBD(Estrogen receptor) | 0.984 |
| Skin Sensitization Rule | 3 |
| Skin Sensitization | 0.932 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.059 |
| hERG Blockers | 0.036 |
| H-HT(The human hepatotoxicity) | 0.22 |
| DILI(Drug-induced liver injury) | 0.76 |
| Eye Corrosion | 0.004 |
| Eye Irritation | 0.919 |
| Respiratory Toxicity | 0.321 |
| AMES Toxicity | 0.393 |
| Carcinogencity | 0.101 |
| SR-ARE(Antioxidant Response Element) | 0.935 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.754 |
| SR-p53 | 0.927 |