| Ingredient Name | Decahydro-4,8,8-trimethyl-1,4-methanoazulene-9-carbaldehyde |
| Pubchem CID | 565584 |
| Iupac name | 3,3,7-trimethyltricyclo[5.4.0.02,9]undecane-8-carbaldehyde |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 |
| Isomeric smiles | CC1(CCCC2(C3C1C(C2C=O)CC3)C)C |
| InChI | InChI=1S/C15H24O/c1-14(2)7-4-8-15(3)11-6-5-10(13(11)14)12(15)9-16/h9-13H,4-8H2,1-3H3 |
| InChIKey | PBMHTGOFWRRJFS-UHFFFAOYSA-N |
| External Database Links |
| nHA(Number of hydrogen bond acceptors) | 1 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 3 |
| MaxRing(Number of atoms in the biggest ring) | 0 |
| nHet(Number of heteroatoms) | 1 |
| nRig(Number of rigid bonds) | 14 |
| Flexibility | 0.071 |
| Stereo Centers(Number of stereocenters) | 5 |
| TPSA(Topological polar surface area) | 17.07 |
| logS(The logarithm of aqueous solubility value) | -4.817 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 4.066 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.351 |
| Quantitative Estimate of Drug-likeness | 0.616 |
| Synthetic accessibility score | 5.383 |
| Natural Product-likeness score | 2.564 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.716 |
| MDCK Permeability | 1.51E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.019 |
| F30%(30% Oral Bioavailability) | 0.808 |
| PPB(Plasma protein binding) | 53.39% |
| VD(Volume Distribution) | 3.536 |
| BBB Penetration(Blood brain barrier penetration) | 0.916 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 20.25% |
| CYP1A2 inhibitor | 0.184 |
| CYP1A2 substrate | 0.644 |
| CYP2C19 inhibitor | 0.15 |
| CYP2C19 substrate | 0.873 |
| CYP2C9 inhibitor | 0.281 |
| CYP2C9 substrate | 0.484 |
| CYP2D6 inhibitor | 0.054 |
| CYP2D6 substrate | 0.734 |
| CYP3A4 inhibitor | 0.242 |
| CYP3A4 substrate | 0.312 |
| CL(The clearance of a drug) | 14.985 |
| T1/2 | 0.107 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.751 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.614 |
| IGC50 | 4.417 |
| LC50FM | 4.689 |
| LC50DM | 5.403 |
| NR-AR(Androgen receptor) | 0.003 |
| NR-AR-LBD(Androgen receptor) | 0.004 |
| NR-Aromatase | 0.037 |
| NR-ER(Estrogen receptor) | 0.262 |
| NR-ER-LBD(Estrogen receptor) | 0.446 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.818 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.177 |
| hERG Blockers | 0.027 |
| H-HT(The human hepatotoxicity) | 0.126 |
| DILI(Drug-induced liver injury) | 0.05 |
| Eye Corrosion | 0.023 |
| Eye Irritation | 0.071 |
| Respiratory Toxicity | 0.687 |
| AMES Toxicity | 0.026 |
| Carcinogencity | 0.059 |
| SR-ARE(Antioxidant Response Element) | 0.024 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.004 |
| SR-p53 | 0.016 |