| Ingredient Name | Eudesm-4(15)-ene-3alpha,11-diol |
| Pubchem CID | 11118126 |
| Iupac name | (2R,4aS,7R,8aR)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 |
| Isomeric smiles | C[C@@]12CC[C@H](C[C@H]1C(=C)[C@@H](CC2)O)C(C)(C)O |
| InChI | |
| InChIKey | |
| External Database Links | TCMSID: 14434 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 2 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 12 |
| Flexibility | 0.083 |
| Stereo Centers(Number of stereocenters) | 4 |
| TPSA(Topological polar surface area) | 40.46 |
| logS(The logarithm of aqueous solubility value) | -2.093 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.078 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.379 |
| Quantitative Estimate of Drug-likeness | 0.69 |
| Synthetic accessibility score | 4.267 |
| Natural Product-likeness score | 3.147 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.632 |
| MDCK Permeability | 1.49E-05 |
| Pgp-substrate | 0.024 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.116 |
| F30%(30% Oral Bioavailability) | 0.01 |
| PPB(Plasma protein binding) | 67.89% |
| VD(Volume Distribution) | 1.124 |
| BBB Penetration(Blood brain barrier penetration) | 0.051 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 27.07% |
| CYP1A2 inhibitor | 0.026 |
| CYP1A2 substrate | 0.208 |
| CYP2C19 inhibitor | 0.02 |
| CYP2C19 substrate | 0.782 |
| CYP2C9 inhibitor | 0.057 |
| CYP2C9 substrate | 0.221 |
| CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.162 |
| CYP3A4 inhibitor | 0.036 |
| CYP3A4 substrate | 0.211 |
| CL(The clearance of a drug) | 5.554 |
| T1/2 | 0.295 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.278 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.802 |
| IGC50 | 3.726 |
| LC50FM | 5.485 |
| LC50DM | 4.8 |
| NR-AR(Androgen receptor) | 0.052 |
| NR-AR-LBD(Androgen receptor) | 0.004 |
| NR-Aromatase | 0.612 |
| NR-ER(Estrogen receptor) | 0.192 |
| NR-ER-LBD(Estrogen receptor) | 0.009 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.258 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.058 |
| hERG Blockers | 0.022 |
| H-HT(The human hepatotoxicity) | 0.117 |
| DILI(Drug-induced liver injury) | 0.03 |
| Eye Corrosion | 0.925 |
| Eye Irritation | 0.96 |
| Respiratory Toxicity | 0.674 |
| AMES Toxicity | 0.003 |
| Carcinogencity | 0.08 |
| SR-ARE(Antioxidant Response Element) | 0.04 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.005 |
| SR-p53 | 0.005 |