| Ingredient Name | beta-Fenchyl acetate, exo- |
| Pubchem CID | 156660 |
| Iupac name | [(1S,2R,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Molecular Formula | C12H20O2 |
| Molecular Weight | 196.29 |
| Isomeric smiles | CC(=O)O[C@@H]1[C@]2(CC[C@H](C2)C1(C)C)C |
| InChI | InChI=1S/C12H20O2/c1-8(13)14-10-11(2,3)9-5-6-12(10,4)7-9/h9-10H,5-7H2,1-4H3/t9-,10+,12+/m1/s1 |
| InChIKey | JUWUWIGZUVEFQB-SCVCMEIPSA-N |
| External Database Links | HERB2.0: HBIN018119 SymMap: SMIT04739 TCMSID: 2459 TCMSP: 2520 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 9 |
| Flexibility | 0.222 |
| Stereo Centers(Number of stereocenters) | 3 |
| TPSA(Topological polar surface area) | 26.3 |
| logS(The logarithm of aqueous solubility value) | -2.822 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 3.159 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.25 |
| Quantitative Estimate of Drug-likeness | 0.603 |
| Synthetic accessibility score | 4.326 |
| Natural Product-likeness score | 2.51 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.679 |
| MDCK Permeability | 2.73E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.011 |
| F30%(30% Oral Bioavailability) | 0.44 |
| PPB(Plasma protein binding) | 71.90% |
| VD(Volume Distribution) | 1.103 |
| BBB Penetration(Blood brain barrier penetration) | 0.213 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 46.44% |
| CYP1A2 inhibitor | 0.495 |
| CYP1A2 substrate | 0.422 |
| CYP2C19 inhibitor | 0.231 |
| CYP2C19 substrate | 0.839 |
| CYP2C9 inhibitor | 0.343 |
| CYP2C9 substrate | 0.27 |
| CYP2D6 inhibitor | 0.013 |
| CYP2D6 substrate | 0.277 |
| CYP3A4 inhibitor | 0.119 |
| CYP3A4 substrate | 0.314 |
| CL(The clearance of a drug) | 3.074 |
| T1/2 | 0.359 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.029 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.612 |
| IGC50 | 3.978 |
| LC50FM | 5.33 |
| LC50DM | 5.541 |
| NR-AR(Androgen receptor) | 0.619 |
| NR-AR-LBD(Androgen receptor) | 0.009 |
| NR-Aromatase | 0.011 |
| NR-ER(Estrogen receptor) | 0.07 |
| NR-ER-LBD(Estrogen receptor) | 0.019 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.593 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.028 |
| hERG Blockers | 0.011 |
| H-HT(The human hepatotoxicity) | 0.421 |
| DILI(Drug-induced liver injury) | 0.294 |
| Eye Corrosion | 0.932 |
| Eye Irritation | 0.98 |
| Respiratory Toxicity | 0.841 |
| AMES Toxicity | 0.021 |
| Carcinogencity | 0.04 |
| SR-ARE(Antioxidant Response Element) | 0.02 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.005 |
| SR-p53 | 0.023 |