Compound information
- Natural Products
- ZC832290
- Molecular Formula
- C13H13FO4
- Molecular Weight
- 252.079787116 g/mol
- Structure
-
- IUPAC Name
- 7-(4-fluorophenyl)-4,7-dioxo-heptanoic acid
- InChI
- InChI=1S/C13H13FO4/c14-10-3-1-9(2-4-10)12(16)7-5-11(15)6-8-13(17)18/h1-4H,5-8H2,(H,17,18)
- InChI Key
- KMZDIGSNWYUHIH-UHFFFAOYSA-N
- SMILES
- O=C(O)CCC(=O)CCC(=O)c1ccc(F)cc1
- Source
- ZINC000002384461
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 7 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 1.259 |
| LogS | -2.465 | LogD | -0.014 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.008 |
| HIA | 0.968 | F20 % | 0.99 |
| F30 % | 0.98 | Caco-2 | -4.656 |
| MDCK | -4.499 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.89 | PPB | 23.094 |
| VD | 0.417 | Fu | 0.354 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.313 |
| CYP2A6 substrate | 0.294 | CYP2B6 substrate | 0.424 |
| CYP2C19 inhibitor | 0.2 | CYP2C19 substrate | 0.457 |
| CYP2C8 substrate | 0.549 | CYP2C9 inhibitor | 0.029 |
| CYP2C9 substrate | 0.029 | CYP2D6 inhibitor | 0.021 |
| CYP2D6 substrate | 0.292 | CYP2E1 substrate | 0.2 |
| CYP3A4 inhibitor | 0.009 | CYP3A4 substrate | 0.117 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.89 | CL | 2.087 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.664 |
| Mutagenicity | 0.148 | Rat Oral Acute Toxicity | 0.34 |
| FDAMDD | 0.312 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.007 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.318 | Respiratory Toxicity | 0.02 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.117 | IGC50 | 2.446 |
| LC50FM | 2.999 | LC50DM | 4.125 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.316 |
| NR-AhR | 0.016 | NR-Aromatase | 0.038 |
| NR-ER | 0.352 | NR-ER-LBD | 0.249 |
| NR-PPAR-gamma | 0.754 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.373 | SR-HSE | 0.05 |
| SR-MMP | 0.011 | SR-p53 | 0.053 |
Similar covalent drugs
No similar covalent drugs found for this compound.