| Ingredient Name | 2-Bromododecane |
| Pubchem CID | 98299 |
| Iupac name | 2-bromododecane |
| Molecular Formula | C12H25Br |
| Molecular Weight | 249.23 |
| Isomeric smiles | CCCCCCCCCCC(C)Br |
| InChI | InChI=1S/C12H25Br/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-11H2,1-2H3 |
| InChIKey | GIUUCQVKMWBSRT-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN005412 SymMap: SMIT05220 TCMSID: 3007 |
| nHA(Number of hydrogen bond acceptors) | 0 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 9 |
| nRing(Number of rings) | 0 |
| MaxRing(Number of atoms in the biggest ring) | 0 |
| nHet(Number of heteroatoms) | 1 |
| nRig(Number of rigid bonds) | 0 |
| Flexibility | inf |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 0 |
| logS(The logarithm of aqueous solubility value) | -6.477 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 6.467 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.463 |
| Quantitative Estimate of Drug-likeness | 0.384 |
| Synthetic accessibility score | 2.444 |
| Natural Product-likeness score | 0.517 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.475 |
| MDCK Permeability | 1.23E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.002 |
| F20%(20% Oral Bioavailability) | 0.257 |
| F30%(30% Oral Bioavailability) | 0.98 |
| PPB(Plasma protein binding) | 97.59% |
| VD(Volume Distribution) | 2.705 |
| BBB Penetration(Blood brain barrier penetration) | 0.565 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 2.79% |
| CYP1A2 inhibitor | 0.95 |
| CYP1A2 substrate | 0.311 |
| CYP2C19 inhibitor | 0.834 |
| CYP2C19 substrate | 0.415 |
| CYP2C9 inhibitor | 0.876 |
| CYP2C9 substrate | 0.949 |
| CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.091 |
| CYP3A4 inhibitor | 0.291 |
| CYP3A4 substrate | 0.161 |
| CL(The clearance of a drug) | 3.418 |
| T1/2 | 0.148 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.79 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.024 |
| IGC50 | 5.035 |
| LC50FM | 5.577 |
| LC50DM | 4.984 |
| NR-AR(Androgen receptor) | 0.011 |
| NR-AR-LBD(Androgen receptor) | 0.003 |
| NR-Aromatase | 0.464 |
| NR-ER(Estrogen receptor) | 0.165 |
| NR-ER-LBD(Estrogen receptor) | 0.006 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.937 |
| Acute Toxicity Rule | 3 |
| Rat Oral Acute Toxicity | 0.08 |
| hERG Blockers | 0.039 |
| H-HT(The human hepatotoxicity) | 0.308 |
| DILI(Drug-induced liver injury) | 0.564 |
| Eye Corrosion | 0.991 |
| Eye Irritation | 0.982 |
| Respiratory Toxicity | 0.901 |
| AMES Toxicity | 0.137 |
| Carcinogencity | 0.177 |
| SR-ARE(Antioxidant Response Element) | 0.071 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.002 |
| SR-p53 | 0.038 |