Compound information
- Natural Products
- ZC726633
- Molecular Formula
- C8H6F2O2
- Molecular Weight
- 172.033585872 g/mol
- Structure
-
- IUPAC Name
- 3-(difluoromethoxy)benzaldehyde
- InChI
- InChI=1S/C8H6F2O2/c9-8(10)12-7-3-1-2-6(4-7)5-11/h1-5,8H
- InChI Key
- HFIUSWPRDIPIPN-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OC(F)F)c1
- Source
- ZINC000002560126
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.209 |
| LogS | -2.599 | LogD | 1.865 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.046 | Pgp substrate | 0.001 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.981 | Caco-2 | -4.524 |
| MDCK | -4.599 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.788 | PPB | 51.736 |
| VD | 1.27 | Fu | 0.85 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.729 |
| CYP2A6 substrate | 0.846 | CYP2B6 substrate | 0.777 |
| CYP2C19 inhibitor | 0.877 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.633 | CYP2C9 inhibitor | 0.07 |
| CYP2C9 substrate | 0.241 | CYP2D6 inhibitor | 0.209 |
| CYP2D6 substrate | 0.424 | CYP2E1 substrate | 0.988 |
| CYP3A4 inhibitor | 0.022 | CYP3A4 substrate | 0.58 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.533 | CL | 10.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.061 | Hepatotoxicity | 0.941 |
| Mutagenicity | 0.014 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.177 | Skin Sensitization | 0.117 |
| Carcinogenicity | 0.312 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.959 | Respiratory Toxicity | 0.728 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.161 | IGC50 | 3.067 |
| LC50FM | 4.484 | LC50DM | 5.206 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.104 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.004 | NR-Aromatase | 0.051 |
| NR-ER | 0.238 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.224 | SR-ARE | 0.018 |
| SR-ATAD5 | 0.482 | SR-HSE | 0.055 |
| SR-MMP | 0.01 | SR-p53 | 0.039 |
Similar covalent drugs
No similar covalent drugs found for this compound.