Compound information
- Natural Products
- ZC185816
- Molecular Formula
- C8H6F2O3
- Molecular Weight
- 188.028500492 g/mol
- Structure
-
- IUPAC Name
- 3-(difluoromethoxy)-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C8H6F2O3/c9-8(10)13-7-3-5(4-11)1-2-6(7)12/h1-4,8,12H
- InChI Key
- BQWJKJOZIXNRID-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(OC(F)F)c1
- Source
- ZINC000095642833
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 | 1.645 |
| LogS | -2.1 | LogD | 1.438 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.977 | Caco-2 | -4.629 |
| MDCK | -4.676 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.189 | PPB | 62.747 |
| VD | 1.558 | Fu | 0.882 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.983 | CYP1A2 substrate | 0.591 |
| CYP2A6 substrate | 0.843 | CYP2B6 substrate | 0.663 |
| CYP2C19 inhibitor | 0.275 | CYP2C19 substrate | 0.685 |
| CYP2C8 substrate | 0.617 | CYP2C9 inhibitor | 0.168 |
| CYP2C9 substrate | 0.142 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.158 | CYP2E1 substrate | 0.91 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.492 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.82 | CL | 14.093 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.241 |
| Mutagenicity | 0.04 | Rat Oral Acute Toxicity | 0.023 |
| FDAMDD | 0.097 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.647 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.973 | Respiratory Toxicity | 0.929 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.307 | IGC50 | 3.463 |
| LC50FM | 4.594 | LC50DM | 4.877 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.168 | NR-AR-LBD | 0.244 |
| NR-AhR | 0.006 | NR-Aromatase | 0.069 |
| NR-ER | 0.424 | NR-ER-LBD | 0.489 |
| NR-PPAR-gamma | 0.568 | SR-ARE | 0.097 |
| SR-ATAD5 | 0.627 | SR-HSE | 0.094 |
| SR-MMP | 0.075 | SR-p53 | 0.39 |
Similar covalent drugs
No similar covalent drugs found for this compound.