| Ingredient Name | Pachyrrhizin |
| Pubchem CID | 101277 |
| Iupac name | 6-(6-methoxy-1,3-benzodioxol-5-yl)furo[3,2-g]chromen-7-one |
| Molecular Formula | C19H12O6 |
| Molecular Weight | 336.3 |
| Isomeric smiles | COC1=CC2=C(C=C1C3=CC4=C(C=C5C(=C4)C=CO5)OC3=O)OCO2 |
| InChI | InChI=1S/C19H12O6/c1-21-16-8-18-17(23-9-24-18)6-12(16)13-5-11-4-10-2-3-22-14(10)7-15(11)25-19(13)20/h2-8H,9H2,1H3 |
| InChIKey | PENSQRMNZZWMGV-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN038559 ChEMBL: CHEMBL479689 |
| nHA(Number of hydrogen bond acceptors) | 6 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 13 |
| nHet(Number of heteroatoms) | 6 |
| nRig(Number of rigid bonds) | 26 |
| Flexibility | 0.077 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 71.04 |
| logS(The logarithm of aqueous solubility value) | -6.86 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 3.879 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.309 |
| Quantitative Estimate of Drug-likeness | 0.516 |
| Synthetic accessibility score | 2.579 |
| Natural Product-likeness score | 0.733 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.846 |
| MDCK Permeability | 6.91E-05 |
| Pgp-substrate | 0.003 |
| HIA(human intestinal absorption) | 0.002 |
| F20%(20% Oral Bioavailability) | 0.002 |
| F30%(30% Oral Bioavailability) | 0.43 |
| PPB(Plasma protein binding) | 94.76% |
| VD(Volume Distribution) | 0.536 |
| BBB Penetration(Blood brain barrier penetration) | 0.02 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 5.38% |
| CYP1A2 inhibitor | 0.984 |
| CYP1A2 substrate | 0.476 |
| CYP2C19 inhibitor | 0.971 |
| CYP2C19 substrate | 0.072 |
| CYP2C9 inhibitor | 0.815 |
| CYP2C9 substrate | 0.929 |
| CYP2D6 inhibitor | 0.924 |
| CYP2D6 substrate | 0.924 |
| CYP3A4 inhibitor | 0.937 |
| CYP3A4 substrate | 0.154 |
| CL(The clearance of a drug) | 11.336 |
| T1/2 | 0.25 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.762 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.917 |
| IGC50 | 4.811 |
| LC50FM | 5.952 |
| LC50DM | 6.711 |
| NR-AR(Androgen receptor) | 0.578 |
| NR-AR-LBD(Androgen receptor) | 0.205 |
| NR-Aromatase | 0.514 |
| NR-ER(Estrogen receptor) | 0.605 |
| NR-ER-LBD(Estrogen receptor) | 0.124 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.153 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.16 |
| hERG Blockers | 0.163 |
| H-HT(The human hepatotoxicity) | 0.373 |
| DILI(Drug-induced liver injury) | 0.951 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.308 |
| Respiratory Toxicity | 0.43 |
| AMES Toxicity | 0.06 |
| Carcinogencity | 0.915 |
| SR-ARE(Antioxidant Response Element) | 0.898 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.963 |
| SR-p53 | 0.949 |