| Ingredient Name | 1,1,6-Trimethyl-1,2-dihydronaphthalene |
| Pubchem CID | 121677 |
| Iupac name | 1,1,6-trimethyl-2H-naphthalene |
| Molecular Formula | C13H16 |
| Molecular Weight | 172.27 |
| Isomeric smiles | CC1=CC2=C(C=C1)C(CC=C2)(C)C |
| InChI | InChI=1S/C13H16/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h4-7,9H,8H2,1-3H3 |
| InChIKey | RTUMCNDCAVLXEP-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN000328 SymMap: SMIT05593 TCMSID: 3441 |
| nHA(Number of hydrogen bond acceptors) | 0 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 0 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 10 |
| nHet(Number of heteroatoms) | 0 |
| nRig(Number of rigid bonds) | 11 |
| Flexibility | 0 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 0 |
| logS(The logarithm of aqueous solubility value) | -5.134 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 4.724 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.267 |
| Quantitative Estimate of Drug-likeness | 0.56 |
| Synthetic accessibility score | 2.605 |
| Natural Product-likeness score | 1.471 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.741 |
| MDCK Permeability | 2.26E-05 |
| Pgp-substrate | 0.004 |
| HIA(human intestinal absorption) | 0.004 |
| F20%(20% Oral Bioavailability) | 0.005 |
| F30%(30% Oral Bioavailability) | 0.002 |
| PPB(Plasma protein binding) | 95.86% |
| VD(Volume Distribution) | 3.722 |
| BBB Penetration(Blood brain barrier penetration) | 0.309 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 4.59% |
| CYP1A2 inhibitor | 0.871 |
| CYP1A2 substrate | 0.932 |
| CYP2C19 inhibitor | 0.733 |
| CYP2C19 substrate | 0.885 |
| CYP2C9 inhibitor | 0.29 |
| CYP2C9 substrate | 0.763 |
| CYP2D6 inhibitor | 0.734 |
| CYP2D6 substrate | 0.931 |
| CYP3A4 inhibitor | 0.203 |
| CYP3A4 substrate | 0.444 |
| CL(The clearance of a drug) | 6.032 |
| T1/2 | 0.195 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.224 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.454 |
| IGC50 | 4.116 |
| LC50FM | 4.546 |
| LC50DM | 4.922 |
| NR-AR(Androgen receptor) | 0.021 |
| NR-AR-LBD(Androgen receptor) | 0.006 |
| NR-Aromatase | 0.019 |
| NR-ER(Estrogen receptor) | 0.365 |
| NR-ER-LBD(Estrogen receptor) | 0.016 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.943 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.127 |
| hERG Blockers | 0.079 |
| H-HT(The human hepatotoxicity) | 0.55 |
| DILI(Drug-induced liver injury) | 0.039 |
| Eye Corrosion | 0.47 |
| Eye Irritation | 0.983 |
| Respiratory Toxicity | 0.861 |
| AMES Toxicity | 0.025 |
| Carcinogencity | 0.266 |
| SR-ARE(Antioxidant Response Element) | 0.109 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.019 |
| SR-p53 | 0.029 |