| Ingredient Name | 1,5-Dimethyltetralin |
| Pubchem CID | 89516 |
| Iupac name | 1,5-dimethyl-1,2,3,4-tetrahydronaphthalene |
| Molecular Formula | C12H16 |
| Molecular Weight | 160.25 |
| Isomeric smiles | CC1CCCC2=C(C=CC=C12)C |
| InChI | InChI=1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3 |
| InChIKey | BMADLDGHUBLVMQ-UHFFFAOYSA-N |
| External Database Links |
| 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) | 1 |
| TPSA(Topological polar surface area) | 0 |
| logS(The logarithm of aqueous solubility value) | -4.797 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 4.311 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.818 |
| Quantitative Estimate of Drug-likeness | 0.545 |
| Synthetic accessibility score | 2.521 |
| Natural Product-likeness score | 0.372 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.445 |
| MDCK Permeability | 1.78E-05 |
| Pgp-substrate | 0.002 |
| HIA(human intestinal absorption) | 0.002 |
| F20%(20% Oral Bioavailability) | 0.451 |
| F30%(30% Oral Bioavailability) | 0.97 |
| PPB(Plasma protein binding) | 95.94% |
| VD(Volume Distribution) | 2.589 |
| BBB Penetration(Blood brain barrier penetration) | 0.788 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 3.94% |
| CYP1A2 inhibitor | 0.931 |
| CYP1A2 substrate | 0.941 |
| CYP2C19 inhibitor | 0.614 |
| CYP2C19 substrate | 0.806 |
| CYP2C9 inhibitor | 0.353 |
| CYP2C9 substrate | 0.791 |
| CYP2D6 inhibitor | 0.433 |
| CYP2D6 substrate | 0.918 |
| CYP3A4 inhibitor | 0.269 |
| CYP3A4 substrate | 0.401 |
| CL(The clearance of a drug) | 7.167 |
| T1/2 | 0.18 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.08 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.341 |
| IGC50 | 4.21 |
| LC50FM | 4.586 |
| LC50DM | 5.147 |
| NR-AR(Androgen receptor) | 0.074 |
| NR-AR-LBD(Androgen receptor) | 0.003 |
| NR-Aromatase | 0.069 |
| NR-ER(Estrogen receptor) | 0.195 |
| NR-ER-LBD(Estrogen receptor) | 0.14 |
| Skin Sensitization Rule | 0 |
| Skin Sensitization | 0.48 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.09 |
| hERG Blockers | 0.018 |
| H-HT(The human hepatotoxicity) | 0.098 |
| DILI(Drug-induced liver injury) | 0.069 |
| Eye Corrosion | 0.406 |
| Eye Irritation | 0.985 |
| Respiratory Toxicity | 0.489 |
| AMES Toxicity | 0.311 |
| Carcinogencity | 0.341 |
| SR-ARE(Antioxidant Response Element) | 0.029 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.005 |
| SR-p53 | 0.007 |