Compound information
- Natural Products
- ZC1159844
- Molecular Formula
- C13H13ClO4
- Molecular Weight
- 268.050236576 g/mol
- Structure
-
- IUPAC Name
- 7-(4-chlorophenyl)-4,7-dioxo-heptanoic acid
- InChI
- InChI=1S/C13H13ClO4/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
- CKVYUNHHSGWDMH-UHFFFAOYSA-N
- SMILES
- O=C(O)CCC(=O)CCC(=O)c1ccc(Cl)cc1
- Source
- ZINC000002483136
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 | 1.619 |
| LogS | -2.937 | LogD | 0.692 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.015 | Pgp substrate | 0.008 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.981 | Caco-2 | -4.675 |
| MDCK | -4.487 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.891 | PPB | 26.652 |
| VD | 0.518 | Fu | 0.812 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.006 | CYP1A2 substrate | 0.325 |
| CYP2A6 substrate | 0.289 | CYP2B6 substrate | 0.414 |
| CYP2C19 inhibitor | 0.211 | CYP2C19 substrate | 0.474 |
| CYP2C8 substrate | 0.539 | CYP2C9 inhibitor | 0.038 |
| CYP2C9 substrate | 0.035 | CYP2D6 inhibitor | 0.023 |
| CYP2D6 substrate | 0.289 | CYP2E1 substrate | 0.2 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.127 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.94 | CL | 1.594 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.819 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.284 |
| FDAMDD | 0.263 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.003 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.163 | Respiratory Toxicity | 0.026 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.055 | IGC50 | 2.904 |
| LC50FM | 3.388 | LC50DM | 4.072 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.138 | NR-AR-LBD | 0.308 |
| NR-AhR | 0.016 | NR-Aromatase | 0.038 |
| NR-ER | 0.394 | NR-ER-LBD | 0.264 |
| NR-PPAR-gamma | 0.786 | SR-ARE | 0.043 |
| SR-ATAD5 | 0.403 | SR-HSE | 0.055 |
| SR-MMP | 0.012 | SR-p53 | 0.075 |
Similar covalent drugs
No similar covalent drugs found for this compound.