Compound information
- Natural Products
- ZC2366144
- Molecular Formula
- C17H12Cl2O3
- Molecular Weight
- 334.016349604 g/mol
- Structure
-
- IUPAC Name
- 1,5-bis(4-chlorophenyl)pentane-1,3,5-trione
- InChI
- InChI=1S/C17H12Cl2O3/c18-13-5-1-11(2-6-13)16(21)9-15(20)10-17(22)12-3-7-14(19)8-4-12/h1-8H,9-10H2
- InChI Key
- JVGXKNGROPICAX-UHFFFAOYSA-N
- SMILES
- O=C(CC(=O)c1ccc(Cl)cc1)CC(=O)c1ccc(Cl)cc1
- Source
- ZINC000100099849
Warheads
- Carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 51.21 Å2 | LogP | 3.513 |
| LogS | -5.626 | LogD | 3.003 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.063 | Pgp substrate | 0.018 |
| HIA | 0.983 | F20 % | 0.99 |
| F30 % | 0.916 | Caco-2 | -4.539 |
| MDCK | -4.635 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.996 | PPB | 32.646 |
| VD | 1.041 | Fu | 1.9 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.681 |
| CYP2A6 substrate | 0.669 | CYP2B6 substrate | 0.721 |
| CYP2C19 inhibitor | 0.912 | CYP2C19 substrate | 0.956 |
| CYP2C8 substrate | 0.912 | CYP2C9 inhibitor | 0.935 |
| CYP2C9 substrate | 0.953 | CYP2D6 inhibitor | 0.076 |
| CYP2D6 substrate | 0.823 | CYP2E1 substrate | 0.179 |
| CYP3A4 inhibitor | 0.246 | CYP3A4 substrate | 0.925 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.894 | CL | 4.073 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.17 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.892 |
| FDAMDD | 0.357 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.719 | Eye Corrosion | 0.007 |
| Eye Irritation | 0.012 | Respiratory Toxicity | 0.135 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.204 | IGC50 | 5.158 |
| LC50FM | 5.689 | LC50DM | 5.536 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.272 | NR-AR-LBD | 0.776 |
| NR-AhR | 0.737 | NR-Aromatase | 0.043 |
| NR-ER | 0.762 | NR-ER-LBD | 0.568 |
| NR-PPAR-gamma | 0.902 | SR-ARE | 0.533 |
| SR-ATAD5 | 0.743 | SR-HSE | 0.255 |
| SR-MMP | 0.726 | SR-p53 | 0.639 |
Similar covalent drugs
No similar covalent drugs found for this compound.