| Ingredient Name | 18alpha-Glycyrrhetinic acid |
| Pubchem CID | 73398 |
| Iupac name | (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid |
| Molecular Formula | C30H46O4 |
| Molecular Weight | 470.7 |
| Isomeric smiles | C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)O |
| InChI | InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21+,22+,23-,26-,27+,28+,29-,30-/m1/s1 |
| InChIKey | MPDGHEJMBKOTSU-PMTKVOBESA-N |
| External Database Links | HERB2.0: HBIN018136 SymMap: SMIT18313 TCMSID: 4867 TCMSuite: 16672 ChEMBL: CHEMBL454067 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 5 |
| MaxRing(Number of atoms in the biggest ring) | 22 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 28 |
| Flexibility | 0.036 |
| Stereo Centers(Number of stereocenters) | 9 |
| TPSA(Topological polar surface area) | 74.6 |
| logS(The logarithm of aqueous solubility value) | -4.461 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.849 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.343 |
| Quantitative Estimate of Drug-likeness | 0.464 |
| Synthetic accessibility score | 4.764 |
| Natural Product-likeness score | 3.183 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.504 |
| MDCK Permeability | 1.84E-05 |
| Pgp-substrate | 0.003 |
| HIA(human intestinal absorption) | 0.013 |
| F20%(20% Oral Bioavailability) | 0.014 |
| F30%(30% Oral Bioavailability) | 0.977 |
| PPB(Plasma protein binding) | 88.83% |
| VD(Volume Distribution) | 0.644 |
| BBB Penetration(Blood brain barrier penetration) | 0.275 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 8.89% |
| CYP1A2 inhibitor | 0.003 |
| CYP1A2 substrate | 0.816 |
| CYP2C19 inhibitor | 0.018 |
| CYP2C19 substrate | 0.842 |
| CYP2C9 inhibitor | 0.121 |
| CYP2C9 substrate | 0.065 |
| CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.029 |
| CYP3A4 inhibitor | 0.459 |
| CYP3A4 substrate | 0.501 |
| CL(The clearance of a drug) | 2.65 |
| T1/2 | 0.113 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.948 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.942 |
| IGC50 | 4.876 |
| LC50FM | 5.782 |
| LC50DM | 6.493 |
| NR-AR(Androgen receptor) | 0.846 |
| NR-AR-LBD(Androgen receptor) | 0.932 |
| NR-Aromatase | 0.766 |
| NR-ER(Estrogen receptor) | 0.28 |
| NR-ER-LBD(Estrogen receptor) | 0.468 |
| Skin Sensitization Rule | 3 |
| Skin Sensitization | 0.221 |
| Acute Toxicity Rule | 3 |
| Rat Oral Acute Toxicity | 0.577 |
| hERG Blockers | 0.009 |
| H-HT(The human hepatotoxicity) | 0.353 |
| DILI(Drug-induced liver injury) | 0.006 |
| Eye Corrosion | 0.023 |
| Eye Irritation | 0.023 |
| Respiratory Toxicity | 0.983 |
| AMES Toxicity | 0.022 |
| Carcinogencity | 0.212 |
| SR-ARE(Antioxidant Response Element) | 0.866 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.815 |
| SR-p53 | 0.879 |