Compound information
- Natural Products
- ZC178592
- Molecular Formula
- C8H6F2O3
- Molecular Weight
- 188.028500492 g/mol
- Structure
-
- IUPAC Name
- 4-(difluoromethoxy)-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C8H6F2O3/c9-8(10)13-7-2-1-5(4-11)3-6(7)12/h1-4,8,12H
- InChI Key
- ZLIKNROJGXXNJG-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OC(F)F)c(O)c1
- Source
- ZINC000002532881
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 1.783 |
| LogS | -2.164 | LogD | 1.414 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.014 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.988 |
| F30 % | 0.979 | Caco-2 | -4.605 |
| MDCK | -4.614 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.214 | PPB | 58.562 |
| VD | 1.498 | Fu | 0.9 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.526 |
| CYP2A6 substrate | 0.83 | CYP2B6 substrate | 0.627 |
| CYP2C19 inhibitor | 0.364 | CYP2C19 substrate | 0.612 |
| CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.184 |
| CYP2C9 substrate | 0.103 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.127 | CYP2E1 substrate | 0.838 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.434 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.815 | CL | 14.382 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.093 | Hepatotoxicity | 0.441 |
| Mutagenicity | 0.018 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.173 | Skin Sensitization | 0.018 |
| Carcinogenicity | 0.42 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.944 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.261 | IGC50 | 3.505 |
| LC50FM | 4.494 | LC50DM | 4.937 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.183 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.005 | NR-Aromatase | 0.073 |
| NR-ER | 0.384 | NR-ER-LBD | 0.462 |
| NR-PPAR-gamma | 0.543 | SR-ARE | 0.121 |
| SR-ATAD5 | 0.596 | SR-HSE | 0.09 |
| SR-MMP | 0.088 | SR-p53 | 0.338 |
Similar covalent drugs
No similar covalent drugs found for this compound.