Compound information
- Natural Products
- ZC813019
- Molecular Formula
- C12H11ClO4
- Molecular Weight
- 254.034586512 g/mol
- Structure
-
- IUPAC Name
- 6-(4-chlorophenyl)-4,6-dioxo-hexanoic acid
- InChI
- InChI=1S/C12H11ClO4/c13-9-3-1-8(2-4-9)11(15)7-10(14)5-6-12(16)17/h1-4H,5-7H2,(H,16,17)
- InChI Key
- PXNQAEKERWTPQO-UHFFFAOYSA-N
- SMILES
- O=C(O)CCC(=O)CC(=O)c1ccc(Cl)cc1
- Source
- ZINC000034555025
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 71.44 Å2 | LogP | 1.666 |
| LogS | -3.096 | LogD | 0.376 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.006 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.974 | Caco-2 | -4.698 |
| MDCK | -4.479 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.932 | PPB | 31.237 |
| VD | 0.476 | Fu | 0.603 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.392 |
| CYP2A6 substrate | 0.32 | CYP2B6 substrate | 0.444 |
| CYP2C19 inhibitor | 0.168 | CYP2C19 substrate | 0.445 |
| CYP2C8 substrate | 0.669 | CYP2C9 inhibitor | 0.019 |
| CYP2C9 substrate | 0.024 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.179 | CYP2E1 substrate | 0.161 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.023 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.958 | CL | 2.635 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.935 |
| Mutagenicity | 0.028 | Rat Oral Acute Toxicity | 0.526 |
| FDAMDD | 0.069 | Skin Sensitization | 0.262 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.276 | Respiratory Toxicity | 0.05 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.116 | IGC50 | 2.831 |
| LC50FM | 3.932 | LC50DM | 3.811 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.145 | NR-AR-LBD | 0.443 |
| NR-AhR | 0.045 | NR-Aromatase | 0.036 |
| NR-ER | 0.329 | NR-ER-LBD | 0.253 |
| NR-PPAR-gamma | 0.787 | SR-ARE | 0.042 |
| SR-ATAD5 | 0.408 | SR-HSE | 0.055 |
| SR-MMP | 0.017 | SR-p53 | 0.046 |
Similar covalent drugs
No similar covalent drugs found for this compound.