Compound information
- Natural Products
- ZC271239
- Molecular Formula
- C12H8O3
- Molecular Weight
- 200.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-acetylnaphthalene-1,4-dione
- InChI
- InChI=1S/C12H8O3/c1-7(13)10-6-11(14)8-4-2-3-5-9(8)12(10)15/h2-6H,1H3
- InChI Key
- LKDQLNOZQAMIOG-UHFFFAOYSA-N
- SMILES
- CC(=O)C1=CC(=O)c2ccccc2C1=O
- Source
- ZINC000001703284
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 2 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 1.545 |
| LogS | -3.186 | LogD | 1.506 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.259 | Pgp substrate | 0.001 |
| HIA | 0.963 | F20 % | 0.923 |
| F30 % | 0.148 | Caco-2 | -4.668 |
| MDCK | -4.317 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 82.198 |
| VD | 1.265 | Fu | 0.829 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 1.0 | CYP1A2 substrate | 0.422 |
| CYP2A6 substrate | 0.358 | CYP2B6 substrate | 0.558 |
| CYP2C19 inhibitor | 0.439 | CYP2C19 substrate | 0.563 |
| CYP2C8 substrate | 0.516 | CYP2C9 inhibitor | 0.868 |
| CYP2C9 substrate | 0.045 | CYP2D6 inhibitor | 0.882 |
| CYP2D6 substrate | 0.117 | CYP2E1 substrate | 0.306 |
| CYP3A4 inhibitor | 0.085 | CYP3A4 substrate | 0.207 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.742 | CL | 2.98 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.215 | Hepatotoxicity | 0.994 |
| Mutagenicity | 0.999 | Rat Oral Acute Toxicity | 0.55 |
| FDAMDD | 0.314 | Skin Sensitization | 0.995 |
| Carcinogenicity | 0.991 | Eye Corrosion | 0.038 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.788 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.863 | IGC50 | 4.547 |
| LC50FM | 5.565 | LC50DM | 5.034 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.305 | NR-AR-LBD | 0.354 |
| NR-AhR | 0.792 | NR-Aromatase | 0.123 |
| NR-ER | 0.29 | NR-ER-LBD | 0.488 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.911 |
| SR-ATAD5 | 0.56 | SR-HSE | 0.245 |
| SR-MMP | 0.929 | SR-p53 | 0.895 |
Similar covalent drugs
No similar covalent drugs found for this compound.