Compound information
- Natural Products
- ZC1326754
- Molecular Formula
- C13H8F2O2
- Molecular Weight
- 234.049235936 g/mol
- Structure
-
- IUPAC Name
- 2-fluoro-3-(2-fluoro-3-hydroxy-phenyl)benzaldehyde
- InChI
- InChI=1S/C13H8F2O2/c14-12-8(7-16)3-1-4-9(12)10-5-2-6-11(17)13(10)15/h1-7,17H
- InChI Key
- PZSMXYWSHZWUCL-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2cccc(O)c2F)c1F
- Source
- ZINC000725270679
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 3.584 |
| LogS | -3.569 | LogD | 3.175 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.013 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.978 | Caco-2 | -4.815 |
| MDCK | -4.639 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.631 | PPB | 83.901 |
| VD | 1.457 | Fu | 1.856 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.647 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.862 | CYP2C19 substrate | 0.712 |
| CYP2C8 substrate | 0.731 | CYP2C9 inhibitor | 0.939 |
| CYP2C9 substrate | 0.998 | CYP2D6 inhibitor | 0.354 |
| CYP2D6 substrate | 0.598 | CYP2E1 substrate | 0.637 |
| CYP3A4 inhibitor | 0.087 | CYP3A4 substrate | 0.635 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.824 | CL | 11.09 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.331 | Rat Oral Acute Toxicity | 0.137 |
| FDAMDD | 0.338 | Skin Sensitization | 0.982 |
| Carcinogenicity | 0.977 | Eye Corrosion | 0.974 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.849 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.418 | IGC50 | 4.262 |
| LC50FM | 5.915 | LC50DM | 6.45 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.622 | NR-AR-LBD | 0.458 |
| NR-AhR | 0.675 | NR-Aromatase | 0.542 |
| NR-ER | 0.747 | NR-ER-LBD | 0.648 |
| NR-PPAR-gamma | 0.913 | SR-ARE | 0.563 |
| SR-ATAD5 | 0.74 | SR-HSE | 0.187 |
| SR-MMP | 0.928 | SR-p53 | 0.799 |
Similar covalent drugs
No similar covalent drugs found for this compound.