| Ingredient Name | (5s)-5-Hydroxy-7-(4-hydroxyphenyl)-1-phenylhept-3-one |
| Pubchem CID | 46213178 |
| Iupac name | (5S)-5-hydroxy-7-(4-hydroxyphenyl)-1-phenylheptan-3-one |
| Molecular Formula | C19H22O3 |
| Molecular Weight | 298.4 |
| Isomeric smiles | C1=CC=C(C=C1)CCC(=O)C[C@H](CCC2=CC=C(C=C2)O)O |
| InChI | InChI=1S/C19H22O3/c20-17-10-6-16(7-11-17)9-13-19(22)14-18(21)12-8-15-4-2-1-3-5-15/h1-7,10-11,19-20,22H,8-9,12-14H2/t19-/m0/s1 |
| InChIKey | UNMNJFPAJOHXMT-IBGZPJMESA-N |
| External Database Links | HERB2.0: HBIN011648 |
| nHA(Number of hydrogen bond acceptors) | 3 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 8 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 3 |
| nRig(Number of rigid bonds) | 13 |
| Flexibility | 0.615 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 57.53 |
| logS(The logarithm of aqueous solubility value) | -3.174 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.647 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.89 |
| Quantitative Estimate of Drug-likeness | 0.786 |
| Synthetic accessibility score | 2.384 |
| Natural Product-likeness score | 1.088 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.745 |
| MDCK Permeability | 1.77E-05 |
| Pgp-substrate | 0.999 |
| HIA(human intestinal absorption) | 0.012 |
| F20%(20% Oral Bioavailability) | 0.996 |
| F30%(30% Oral Bioavailability) | 0.764 |
| PPB(Plasma protein binding) | 93.83% |
| VD(Volume Distribution) | 0.887 |
| BBB Penetration(Blood brain barrier penetration) | 0.16 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 3.33% |
| CYP1A2 inhibitor | 0.664 |
| CYP1A2 substrate | 0.269 |
| CYP2C19 inhibitor | 0.943 |
| CYP2C19 substrate | 0.125 |
| CYP2C9 inhibitor | 0.838 |
| CYP2C9 substrate | 0.755 |
| CYP2D6 inhibitor | 0.403 |
| CYP2D6 substrate | 0.73 |
| CYP3A4 inhibitor | 0.104 |
| CYP3A4 substrate | 0.328 |
| CL(The clearance of a drug) | 14.767 |
| T1/2 | 0.925 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.809 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.891 |
| IGC50 | 3.764 |
| LC50FM | 3.533 |
| LC50DM | 4.822 |
| NR-AR(Androgen receptor) | 0.029 |
| NR-AR-LBD(Androgen receptor) | 0.053 |
| NR-Aromatase | 0.025 |
| NR-ER(Estrogen receptor) | 0.878 |
| NR-ER-LBD(Estrogen receptor) | 0.713 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.764 |
| Acute Toxicity Rule | 3 |
| Rat Oral Acute Toxicity | 0.039 |
| hERG Blockers | 0.148 |
| H-HT(The human hepatotoxicity) | 0.275 |
| DILI(Drug-induced liver injury) | 0.02 |
| Eye Corrosion | 0.02 |
| Eye Irritation | 0.899 |
| Respiratory Toxicity | 0.219 |
| AMES Toxicity | 0.143 |
| Carcinogencity | 0.266 |
| SR-ARE(Antioxidant Response Element) | 0.377 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.042 |
| SR-p53 | 0.078 |