| Ingredient Name | Dihydrotanshinone I |
| Pubchem CID | 11425923 |
| Iupac name | (1R)-1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione |
| Molecular Formula | C18H14O3 |
| Molecular Weight | 278.3 |
| Isomeric smiles | C[C@H]1COC2=C1C(=O)C(=O)C3=C2C=CC4=C(C=CC=C43)C |
| InChI | InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1 |
| InChIKey | HARGZZNYNSYSGJ-JTQLQIEISA-N |
| External Database Links | HERB2.0: HBIN023994 HIT2: C0023 SymMap: SMIT18297 TCM-ID: TCMC1053 TCMSID: 13269 ChEMBL: CHEMBL227075 |
| nHA(Number of hydrogen bond acceptors) | 3 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 4 |
| MaxRing(Number of atoms in the biggest ring) | 17 |
| nHet(Number of heteroatoms) | 3 |
| nRig(Number of rigid bonds) | 22 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 43.37 |
| logS(The logarithm of aqueous solubility value) | -6.569 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 4.256 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.547 |
| Quantitative Estimate of Drug-likeness | 0.694 |
| Synthetic accessibility score | 3.186 |
| Natural Product-likeness score | 1.704 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.922 |
| MDCK Permeability | 2.29E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.003 |
| F20%(20% Oral Bioavailability) | 0.546 |
| F30%(30% Oral Bioavailability) | 0.716 |
| PPB(Plasma protein binding) | 100.23% |
| VD(Volume Distribution) | 0.47 |
| BBB Penetration(Blood brain barrier penetration) | 0.012 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 0.83% |
| CYP1A2 inhibitor | 0.99 |
| CYP1A2 substrate | 0.585 |
| CYP2C19 inhibitor | 0.95 |
| CYP2C19 substrate | 0.109 |
| CYP2C9 inhibitor | 0.877 |
| CYP2C9 substrate | 0.654 |
| CYP2D6 inhibitor | 0.963 |
| CYP2D6 substrate | 0.122 |
| CYP3A4 inhibitor | 0.784 |
| CYP3A4 substrate | 0.127 |
| CL(The clearance of a drug) | 1.884 |
| T1/2 | 0.024 |
| NonBiodegradable Rule | 2 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.846 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.936 |
| IGC50 | 5.661 |
| LC50FM | 5.313 |
| LC50DM | 6.455 |
| NR-AR(Androgen receptor) | 0.045 |
| NR-AR-LBD(Androgen receptor) | 0.364 |
| NR-Aromatase | 0.83 |
| NR-ER(Estrogen receptor) | 0.279 |
| NR-ER-LBD(Estrogen receptor) | 0.206 |
| Skin Sensitization Rule | 5 |
| Skin Sensitization | 0.893 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.245 |
| hERG Blockers | 0.031 |
| H-HT(The human hepatotoxicity) | 0.37 |
| DILI(Drug-induced liver injury) | 0.951 |
| Eye Corrosion | 0.006 |
| Eye Irritation | 0.971 |
| Respiratory Toxicity | 0.482 |
| AMES Toxicity | 0.941 |
| Carcinogencity | 0.923 |
| SR-ARE(Antioxidant Response Element) | 0.934 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.397 |
| SR-p53 | 0.937 |