| Ingredient Name | Moracin C |
| Pubchem CID | 155248 |
| Iupac name | 5-(6-hydroxy-1-benzofuran-2-yl)-2-(3-methylbut-2-enyl)benzene-1,3-diol |
| Molecular Formula | C19H18O4 |
| Molecular Weight | 310.3 |
| Isomeric smiles | CC(=CCC1=C(C=C(C=C1O)C2=CC3=C(O2)C=C(C=C3)O)O)C |
| InChI | InChI=1S/C19H18O4/c1-11(2)3-6-15-16(21)7-13(8-17(15)22)18-9-12-4-5-14(20)10-19(12)23-18/h3-5,7-10,20-22H,6H2,1-2H3 |
| InChIKey | ZTGHWUWBQNCCOH-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN035720 SymMap: SMIT05867 TCM-ID: TCMC1592 TCMSID: 15571 TCMSP: 3857 ChEMBL: CHEMBL2018876 |
| nHA(Number of hydrogen bond acceptors) | 4 |
| 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) | 9 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 17 |
| Flexibility | 0.176 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 73.83 |
| logS(The logarithm of aqueous solubility value) | -3.161 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 5.436 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.393 |
| Quantitative Estimate of Drug-likeness | 0.612 |
| Synthetic accessibility score | 2.657 |
| Natural Product-likeness score | 1.608 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.96 |
| MDCK Permeability | 1.55E-05 |
| Pgp-substrate | 0.788 |
| HIA(human intestinal absorption) | 0.008 |
| F20%(20% Oral Bioavailability) | 0.997 |
| F30%(30% Oral Bioavailability) | 0.999 |
| PPB(Plasma protein binding) | 99.01% |
| VD(Volume Distribution) | 1.405 |
| BBB Penetration(Blood brain barrier penetration) | 0.014 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 2.08% |
| CYP1A2 inhibitor | 0.982 |
| CYP1A2 substrate | 0.364 |
| CYP2C19 inhibitor | 0.934 |
| CYP2C19 substrate | 0.057 |
| CYP2C9 inhibitor | 0.69 |
| CYP2C9 substrate | 0.921 |
| CYP2D6 inhibitor | 0.919 |
| CYP2D6 substrate | 0.873 |
| CYP3A4 inhibitor | 0.602 |
| CYP3A4 substrate | 0.134 |
| CL(The clearance of a drug) | 11.318 |
| T1/2 | 0.594 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.989 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.843 |
| IGC50 | 5.092 |
| LC50FM | 5.628 |
| LC50DM | 6.213 |
| NR-AR(Androgen receptor) | 0.067 |
| NR-AR-LBD(Androgen receptor) | 0.07 |
| NR-Aromatase | 0.897 |
| NR-ER(Estrogen receptor) | 0.976 |
| NR-ER-LBD(Estrogen receptor) | 0.986 |
| Skin Sensitization Rule | 3 |
| Skin Sensitization | 0.943 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.148 |
| hERG Blockers | 0.073 |
| H-HT(The human hepatotoxicity) | 0.296 |
| DILI(Drug-induced liver injury) | 0.487 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.891 |
| Respiratory Toxicity | 0.593 |
| AMES Toxicity | 0.031 |
| Carcinogencity | 0.066 |
| SR-ARE(Antioxidant Response Element) | 0.949 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.73 |
| SR-p53 | 0.901 |