| Ingredient Name | 1,2-Epoxynonadecane |
| Pubchem CID | 105846 |
| Iupac name | 2-heptadecyloxirane |
| Molecular Formula | C19H38O |
| Molecular Weight | 282.5 |
| Isomeric smiles | CCCCCCCCCCCCCCCCCC1CO1 |
| InChI | InChI=1S/C19H38O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18-20-19/h19H,2-18H2,1H3 |
| InChIKey | CEUXMUYHMURJFZ-UHFFFAOYSA-N |
| External Database Links | HERB2.0: HBIN038441 SymMap: SMIT05191 TCMSID: 2977 |
| nHA(Number of hydrogen bond acceptors) | 1 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 16 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 3 |
| nHet(Number of heteroatoms) | 1 |
| nRig(Number of rigid bonds) | 3 |
| Flexibility | 5.333 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 12.53 |
| logS(The logarithm of aqueous solubility value) | -6.911 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 8.185 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 4.489 |
| Quantitative Estimate of Drug-likeness | 0.228 |
| Synthetic accessibility score | 2.361 |
| Natural Product-likeness score | 0.554 |
| Lipinski Rule | Accepted |
| GSK Rule | Rejected |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.859 |
| MDCK Permeability | 1.32E-05 |
| Pgp-substrate | 0 |
| HIA(human intestinal absorption) | 0.002 |
| F20%(20% Oral Bioavailability) | 0.198 |
| F30%(30% Oral Bioavailability) | 0.979 |
| PPB(Plasma protein binding) | 98.13% |
| VD(Volume Distribution) | 1.929 |
| BBB Penetration(Blood brain barrier penetration) | 0.064 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 1.56% |
| CYP1A2 inhibitor | 0.154 |
| CYP1A2 substrate | 0.196 |
| CYP2C19 inhibitor | 0.263 |
| CYP2C19 substrate | 0.062 |
| CYP2C9 inhibitor | 0.075 |
| CYP2C9 substrate | 0.85 |
| CYP2D6 inhibitor | 0.181 |
| CYP2D6 substrate | 0.062 |
| CYP3A4 inhibitor | 0.185 |
| CYP3A4 substrate | 0.045 |
| CL(The clearance of a drug) | 4.227 |
| T1/2 | 0.059 |
| NonBiodegradable Rule | 2 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.114 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.051 |
| IGC50 | 5.788 |
| LC50FM | 5.247 |
| LC50DM | 5.669 |
| NR-AR(Androgen receptor) | 0.047 |
| NR-AR-LBD(Androgen receptor) | 0.002 |
| NR-Aromatase | 0.541 |
| NR-ER(Estrogen receptor) | 0.327 |
| NR-ER-LBD(Estrogen receptor) | 0.029 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.971 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.017 |
| hERG Blockers | 0.345 |
| H-HT(The human hepatotoxicity) | 0.031 |
| DILI(Drug-induced liver injury) | 0.352 |
| Eye Corrosion | 0.991 |
| Eye Irritation | 0.988 |
| Respiratory Toxicity | 0.644 |
| AMES Toxicity | 0.016 |
| Carcinogencity | 0.062 |
| SR-ARE(Antioxidant Response Element) | 0.17 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.004 |
| SR-p53 | 0.055 |