Compound information
- Natural Products
- ZC2038870
- Molecular Formula
- C16H14O2
- Molecular Weight
- 238.099379688 g/mol
- Structure
-
- IUPAC Name
- 1-(4-phenylphenyl)butane-1,3-dione
- InChI
- InChI=1S/C16H14O2/c1-12(17)11-16(18)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10H,11H2,1H3
- InChI Key
- XKNFHAOFFCVXBE-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc(-c2ccccc2)cc1
- Source
- ZINC000004353667
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| Heteroatom Count | 2 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.9 |
| LogS | -4.402 | LogD | 2.888 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.113 | Pgp substrate | 0.924 |
| HIA | 0.972 | F20 % | 0.991 |
| F30 % | 0.971 | Caco-2 | -4.391 |
| MDCK | -4.531 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.621 | PPB | 75.415 |
| VD | 1.344 | Fu | 1.4 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.566 |
| CYP2A6 substrate | 0.576 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.728 | CYP2C19 substrate | 0.888 |
| CYP2C8 substrate | 0.754 | CYP2C9 inhibitor | 0.909 |
| CYP2C9 substrate | 0.582 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.507 | CYP2E1 substrate | 0.249 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.304 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.62 | CL | 6.848 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.085 | Rat Oral Acute Toxicity | 0.528 |
| FDAMDD | 0.188 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.744 | Eye Corrosion | 0.009 |
| Eye Irritation | 0.814 | Respiratory Toxicity | 0.144 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.209 | IGC50 | 4.185 |
| LC50FM | 5.417 | LC50DM | 4.599 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.531 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.675 | NR-Aromatase | 0.033 |
| NR-ER | 0.853 | NR-ER-LBD | 0.567 |
| NR-PPAR-gamma | 0.839 | SR-ARE | 0.328 |
| SR-ATAD5 | 0.727 | SR-HSE | 0.091 |
| SR-MMP | 0.268 | SR-p53 | 0.116 |
Similar covalent drugs
No similar covalent drugs found for this compound.