| Ingredient Name | Neolindenenonelactone |
| Pubchem CID | 102595622 |
| Iupac name | methyl (2E)-2-[(4S,6S,10R)-6-methyl-8,12-dioxo-5,11-dioxatricyclo[8.2.1.04,6]tridec-1(13)-en-9-ylidene]propanoate |
| Molecular Formula | C16H18O6 |
| Molecular Weight | 306.31 |
| Isomeric smiles | C/C(=C\1/[C@H]2C=C(CC[C@H]3[C@@](O3)(CC1=O)C)C(=O)O2)/C(=O)OC |
| InChI | InChI=1S/C16H18O6/c1-8(14(18)20-3)13-10(17)7-16(2)12(22-16)5-4-9-6-11(13)21-15(9)19/h6,11-12H,4-5,7H2,1-3H3/b13-8-/t11-,12+,16+/m1/s1 |
| InChIKey | VGSSDIJIZFPPLT-GPDMPJSSSA-N |
| External Database Links |
| nHA(Number of hydrogen bond acceptors) | 6 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 2 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 12 |
| nHet(Number of heteroatoms) | 6 |
| nRig(Number of rigid bonds) | 19 |
| Flexibility | 0.105 |
| Stereo Centers(Number of stereocenters) | 3 |
| TPSA(Topological polar surface area) | 82.2 |
| logS(The logarithm of aqueous solubility value) | -3.966 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 1.978 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 1.397 |
| Quantitative Estimate of Drug-likeness | 0.412 |
| Synthetic accessibility score | 5.613 |
| Natural Product-likeness score | 2.886 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.547 |
| MDCK Permeability | 4.06E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.003 |
| F20%(20% Oral Bioavailability) | 0.825 |
| F30%(30% Oral Bioavailability) | 0.933 |
| PPB(Plasma protein binding) | 66.13% |
| VD(Volume Distribution) | 0.526 |
| BBB Penetration(Blood brain barrier penetration) | 0.306 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 17.30% |
| CYP1A2 inhibitor | 0.267 |
| CYP1A2 substrate | 0.819 |
| CYP2C19 inhibitor | 0.764 |
| CYP2C19 substrate | 0.648 |
| CYP2C9 inhibitor | 0.556 |
| CYP2C9 substrate | 0.035 |
| CYP2D6 inhibitor | 0.014 |
| CYP2D6 substrate | 0.118 |
| CYP3A4 inhibitor | 0.654 |
| CYP3A4 substrate | 0.28 |
| CL(The clearance of a drug) | 7.734 |
| T1/2 | 0.437 |
| NonBiodegradable Rule | 3 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.486 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.953 |
| IGC50 | 3.917 |
| LC50FM | 5.607 |
| LC50DM | 4.381 |
| NR-AR(Androgen receptor) | 0.01 |
| NR-AR-LBD(Androgen receptor) | 0.619 |
| NR-Aromatase | 0.8 |
| NR-ER(Estrogen receptor) | 0.505 |
| NR-ER-LBD(Estrogen receptor) | 0.015 |
| Skin Sensitization Rule | 7 |
| Skin Sensitization | 0.932 |
| Acute Toxicity Rule | 5 |
| Rat Oral Acute Toxicity | 0.625 |
| hERG Blockers | 0.063 |
| H-HT(The human hepatotoxicity) | 0.81 |
| DILI(Drug-induced liver injury) | 0.49 |
| Eye Corrosion | 0.031 |
| Eye Irritation | 0.07 |
| Respiratory Toxicity | 0.844 |
| AMES Toxicity | 0.975 |
| Carcinogencity | 0.853 |
| SR-ARE(Antioxidant Response Element) | 0.92 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.038 |
| SR-p53 | 0.96 |