Compound information
- Natural Products
- ZC2419916
- Molecular Formula
- C18H18O2
- Molecular Weight
- 266.130679816 g/mol
- Structure
-
- IUPAC Name
- 1-(4-phenylphenyl)hexane-1,4-dione
- InChI
- InChI=1S/C18H18O2/c1-2-17(19)12-13-18(20)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
- InChI Key
- INCZOWRRIWSADQ-UHFFFAOYSA-N
- SMILES
- CCC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
- Source
- ZINC000000402105
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 3.238 |
| LogS | -4.415 | LogD | 3.086 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.138 | Pgp substrate | 0.941 |
| HIA | 0.963 | F20 % | 0.99 |
| F30 % | 0.924 | Caco-2 | -4.301 |
| MDCK | -4.142 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.857 | PPB | 38.446 |
| VD | 1.335 | Fu | 0.94 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.45 |
| CYP2A6 substrate | 0.348 | CYP2B6 substrate | 0.671 |
| CYP2C19 inhibitor | 0.645 | CYP2C19 substrate | 0.822 |
| CYP2C8 substrate | 0.696 | CYP2C9 inhibitor | 0.911 |
| CYP2C9 substrate | 0.045 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.382 | CYP2E1 substrate | 0.107 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.836 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.724 | CL | 6.307 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.145 | Hepatotoxicity | 0.49 |
| Mutagenicity | 0.116 | Rat Oral Acute Toxicity | 0.151 |
| FDAMDD | 0.417 | Skin Sensitization | 0.003 |
| Carcinogenicity | 0.204 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.307 | Respiratory Toxicity | 0.076 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.314 | IGC50 | 4.294 |
| LC50FM | 4.906 | LC50DM | 4.507 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.68 | NR-AR-LBD | 0.343 |
| NR-AhR | 0.635 | NR-Aromatase | 0.037 |
| NR-ER | 0.904 | NR-ER-LBD | 0.625 |
| NR-PPAR-gamma | 0.883 | SR-ARE | 0.39 |
| SR-ATAD5 | 0.782 | SR-HSE | 0.225 |
| SR-MMP | 0.264 | SR-p53 | 0.58 |
Similar covalent drugs
No similar covalent drugs found for this compound.