| Ingredient Name | Isomethadone |
| Pubchem CID | 10072 |
| Iupac name | 6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one |
| Molecular Formula | C21H27NO |
| Molecular Weight | 309.4 |
| Isomeric smiles | CCC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)C(C)CN(C)C |
| InChI | InChI=1S/C21H27NO/c1-5-20(23)21(17(2)16-22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3 |
| InChIKey | IFKPLJWIEQBPGG-UHFFFAOYSA-N |
| External Database Links | TCMSuite: 5938 ChEMBL: CHEMBL2107418 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 0 |
| nRot(Number of rotatable bonds) | 7 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 2 |
| nRig(Number of rigid bonds) | 13 |
| Flexibility | 0.538 |
| Stereo Centers(Number of stereocenters) | 1 |
| TPSA(Topological polar surface area) | 20.31 |
| logS(The logarithm of aqueous solubility value) | -3.212 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 3.565 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.485 |
| Quantitative Estimate of Drug-likeness | 0.766 |
| Synthetic accessibility score | 2.776 |
| Natural Product-likeness score | -0.388 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -4.52 |
| MDCK Permeability | 2.46E-05 |
| Pgp-substrate | 0.997 |
| HIA(human intestinal absorption) | 0.003 |
| F20%(20% Oral Bioavailability) | 0.094 |
| F30%(30% Oral Bioavailability) | 0.001 |
| PPB(Plasma protein binding) | 50.25% |
| VD(Volume Distribution) | 5.123 |
| BBB Penetration(Blood brain barrier penetration) | 0.961 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 51.40% |
| CYP1A2 inhibitor | 0.04 |
| CYP1A2 substrate | 0.7 |
| CYP2C19 inhibitor | 0.093 |
| CYP2C19 substrate | 0.993 |
| CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.088 |
| CYP2D6 inhibitor | 0.98 |
| CYP2D6 substrate | 0.906 |
| CYP3A4 inhibitor | 0.065 |
| CYP3A4 substrate | 0.928 |
| CL(The clearance of a drug) | 11.175 |
| T1/2 | 0.197 |
| NonBiodegradable Rule | 2 |
| Pfizer Rule | Rejected |
| SR-MMP | 0.279 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.547 |
| IGC50 | 3.806 |
| LC50FM | 4.102 |
| LC50DM | 3.857 |
| NR-AR(Androgen receptor) | 0.005 |
| NR-AR-LBD(Androgen receptor) | 0.003 |
| NR-Aromatase | 0.013 |
| NR-ER(Estrogen receptor) | 0.261 |
| NR-ER-LBD(Estrogen receptor) | 0.009 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.256 |
| Acute Toxicity Rule | 0 |
| Rat Oral Acute Toxicity | 0.824 |
| hERG Blockers | 0.382 |
| H-HT(The human hepatotoxicity) | 0.599 |
| DILI(Drug-induced liver injury) | 0.399 |
| Eye Corrosion | 0.003 |
| Eye Irritation | 0.012 |
| Respiratory Toxicity | 0.963 |
| AMES Toxicity | 0.026 |
| Carcinogencity | 0.103 |
| SR-ARE(Antioxidant Response Element) | 0.027 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.004 |
| SR-p53 | 0.004 |