Compound information
- Natural Products
- ZC837364
- Molecular Formula
- C14H16O5
- Molecular Weight
- 264.099773612 g/mol
- Structure
-
- IUPAC Name
- 7-(4-methoxyphenyl)-4,7-dioxo-heptanoic acid
- InChI
- InChI=1S/C14H16O5/c1-19-12-6-2-10(3-7-12)13(16)8-4-11(15)5-9-14(17)18/h2-3,6-7H,4-5,8-9H2,1H3,(H,17,18)
- InChI Key
- URIXTVZXAZEZKR-UHFFFAOYSA-N
- SMILES
- COc1ccc(C(=O)CCC(=O)CCC(=O)O)cc1
- Source
- ZINC000002578551
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 19 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 80.67 Å2 | LogP | 1.083 |
| LogS | -2.414 | LogD | 0.204 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.009 | Pgp substrate | 0.008 |
| HIA | 0.963 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.68 |
| MDCK | -4.503 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.475 | PPB | 39.797 |
| VD | 0.272 | Fu | 0.261 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.025 | CYP1A2 substrate | 0.293 |
| CYP2A6 substrate | 0.293 | CYP2B6 substrate | 0.456 |
| CYP2C19 inhibitor | 0.281 | CYP2C19 substrate | 0.448 |
| CYP2C8 substrate | 0.516 | CYP2C9 inhibitor | 0.054 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.29 | CYP2E1 substrate | 0.185 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.067 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.965 | CL | 4.537 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.001 | Hepatotoxicity | 0.122 |
| Mutagenicity | 0.127 | Rat Oral Acute Toxicity | 0.108 |
| FDAMDD | 0.258 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.004 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.245 | Respiratory Toxicity | 0.021 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.427 | IGC50 | 2.502 |
| LC50FM | 3.236 | LC50DM | 3.661 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.299 |
| NR-AhR | 0.018 | NR-Aromatase | 0.034 |
| NR-ER | 0.519 | NR-ER-LBD | 0.265 |
| NR-PPAR-gamma | 0.726 | SR-ARE | 0.044 |
| SR-ATAD5 | 0.514 | SR-HSE | 0.051 |
| SR-MMP | 0.009 | SR-p53 | 0.071 |
Similar covalent drugs
No similar covalent drugs found for this compound.