Compound information
- Natural Products
- ZC1063973
- Molecular Formula
- C10H9ClO2
- Molecular Weight
- 196.029107208 g/mol
- Structure
-
- IUPAC Name
- 1-(4-chlorophenyl)butane-1,3-dione
- InChI
- InChI=1S/C10H9ClO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
- InChI Key
- TVWDRSJRFMTIPQ-UHFFFAOYSA-N
- SMILES
- CC(=O)CC(=O)c1ccc(Cl)cc1
- Source
- ZINC000100006180
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.897 |
| LogS | -3.014 | LogD | 1.848 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.136 | Pgp substrate | 0.007 |
| HIA | 0.971 | F20 % | 0.992 |
| F30 % | 0.977 | Caco-2 | -4.433 |
| MDCK | -4.508 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 54.72 |
| VD | 1.223 | Fu | 0.893 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.518 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.612 |
| CYP2C19 inhibitor | 0.554 | CYP2C19 substrate | 0.861 |
| CYP2C8 substrate | 0.791 | CYP2C9 inhibitor | 0.305 |
| CYP2C9 substrate | 0.83 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.544 | CYP2E1 substrate | 0.372 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.121 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.789 | CL | 7.446 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.988 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.435 |
| FDAMDD | 0.123 | Skin Sensitization | 0.972 |
| Carcinogenicity | 0.532 | Eye Corrosion | 0.879 |
| Eye Irritation | 0.937 | Respiratory Toxicity | 0.121 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.343 | IGC50 | 3.715 |
| LC50FM | 4.595 | LC50DM | 3.62 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.114 | NR-AR-LBD | 0.228 |
| NR-AhR | 0.047 | NR-Aromatase | 0.035 |
| NR-ER | 0.357 | NR-ER-LBD | 0.289 |
| NR-PPAR-gamma | 0.386 | SR-ARE | 0.058 |
| SR-ATAD5 | 0.398 | SR-HSE | 0.057 |
| SR-MMP | 0.015 | SR-p53 | 0.016 |
Similar covalent drugs
No similar covalent drugs found for this compound.