Compound information
- Natural Products
- ZC779212
- Molecular Formula
- C15H11ClO4
- Molecular Weight
- 290.034586512 g/mol
- Structure
-
- IUPAC Name
- 2-(1-acetyl-2-oxo-propyl)-3-chloro-naphthalene-1,4-dione
- InChI
- InChI=1S/C15H11ClO4/c1-7(17)11(8(2)18)12-13(16)15(20)10-6-4-3-5-9(10)14(12)19/h3-6,11H,1-2H3
- InChI Key
- VOXGHPDQFNUMNF-UHFFFAOYSA-N
- SMILES
- CC(=O)C(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O
- Source
- ZINC000100221291
Warheads
- Carbonyl
-
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 20 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 68.28 Å2 | LogP | 2.594 |
| LogS | -4.117 | LogD | 2.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.971 | Pgp substrate | 0.087 |
| HIA | 0.983 | F20 % | 0.988 |
| F30 % | 0.138 | Caco-2 | -4.995 |
| MDCK | -4.623 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.943 | PPB | 76.103 |
| VD | 1.452 | Fu | 1.39 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.988 | CYP1A2 substrate | 0.357 |
| CYP2A6 substrate | 0.306 | CYP2B6 substrate | 0.507 |
| CYP2C19 inhibitor | 0.725 | CYP2C19 substrate | 0.772 |
| CYP2C8 substrate | 0.603 | CYP2C9 inhibitor | 0.771 |
| CYP2C9 substrate | 0.926 | CYP2D6 inhibitor | 0.918 |
| CYP2D6 substrate | 0.156 | CYP2E1 substrate | 0.254 |
| CYP3A4 inhibitor | 0.238 | CYP3A4 substrate | 0.265 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.806 | CL | 5.94 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.019 | Hepatotoxicity | 0.979 |
| Mutagenicity | 0.985 | Rat Oral Acute Toxicity | 0.973 |
| FDAMDD | 0.39 | Skin Sensitization | 0.996 |
| Carcinogenicity | 0.999 | Eye Corrosion | 0.903 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.932 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.784 | IGC50 | 4.775 |
| LC50FM | 6.524 | LC50DM | 5.656 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.216 | NR-AR-LBD | 0.695 |
| NR-AhR | 0.886 | NR-Aromatase | 0.74 |
| NR-ER | 0.406 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.9 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.73 | SR-HSE | 0.596 |
| SR-MMP | 0.688 | SR-p53 | 0.888 |
Similar covalent drugs
No similar covalent drugs found for this compound.