| Ingredient Name | Phellodenol A |
| Pubchem CID | 10910685 |
| Iupac name | 7-hydroxy-6-(2-hydroxyethyl)chromen-2-one |
| Molecular Formula | C11H10O4 |
| Molecular Weight | 206.19 |
| Isomeric smiles | C1=CC(=O)OC2=CC(=C(C=C21)CCO)O |
| InChI | InChI=1S/C11H10O4/c12-4-3-7-5-8-1-2-11(14)15-10(8)6-9(7)13/h1-2,5-6,12-13H,3-4H2 |
| InChIKey | UNMQLUGEYMJJSH-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN013248 TCMSID: 6253 TCMSP: 6414 ChEMBL: CHEMBL3935284 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 12 |
| Flexibility | 0.167 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 70.67 |
| logS(The logarithm of aqueous solubility value) | -1.351 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 0.749 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 0.606 |
| Quantitative Estimate of Drug-likeness | 0.72 |
| Synthetic accessibility score | 2.313 |
| Natural Product-likeness score | 1.218 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.739 |
| MDCK Permeability | 1.37E-05 |
| Pgp-substrate | 0.952 |
| HIA(human intestinal absorption) | 0.171 |
| F20%(20% Oral Bioavailability) | 0.998 |
| F30%(30% Oral Bioavailability) | 1 |
| PPB(Plasma protein binding) | 72.68% |
| VD(Volume Distribution) | 0.674 |
| BBB Penetration(Blood brain barrier penetration) | 0.058 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 39.04% |
| CYP1A2 inhibitor | 0.913 |
| CYP1A2 substrate | 0.819 |
| CYP2C19 inhibitor | 0.072 |
| CYP2C19 substrate | 0.061 |
| CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.74 |
| CYP2D6 inhibitor | 0.131 |
| CYP2D6 substrate | 0.727 |
| CYP3A4 inhibitor | 0.209 |
| CYP3A4 substrate | 0.192 |
| CL(The clearance of a drug) | 12.89 |
| T1/2 | 0.845 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.225 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.338 |
| IGC50 | 3.253 |
| LC50FM | 3.3 |
| LC50DM | 4.722 |
| NR-AR(Androgen receptor) | 0.05 |
| NR-AR-LBD(Androgen receptor) | 0.01 |
| NR-Aromatase | 0.161 |
| NR-ER(Estrogen receptor) | 0.183 |
| NR-ER-LBD(Estrogen receptor) | 0.017 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.738 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.077 |
| hERG Blockers | 0.066 |
| H-HT(The human hepatotoxicity) | 0.183 |
| DILI(Drug-induced liver injury) | 0.695 |
| Eye Corrosion | 0.087 |
| Eye Irritation | 0.968 |
| Respiratory Toxicity | 0.085 |
| AMES Toxicity | 0.037 |
| Carcinogencity | 0.628 |
| SR-ARE(Antioxidant Response Element) | 0.389 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.175 |
| SR-p53 | 0.741 |