Compound information
- Natural Products
- ZC184141
- Molecular Formula
- C8H7FO2
- Molecular Weight
- 154.043007684 g/mol
- Structure
-
- IUPAC Name
- 3-(fluoromethoxy)benzaldehyde
- InChI
- InChI=1S/C8H7FO2/c9-6-11-8-3-1-2-7(4-8)5-10/h1-5H,6H2
- InChI Key
- AKVXSWRHCXDNEA-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OCF)c1
- Source
- ZINC000145249475
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 1.585 |
| LogS | -2.461 | LogD | 1.341 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.056 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.968 | Caco-2 | -4.489 |
| MDCK | -4.615 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.845 | PPB | 53.782 |
| VD | 1.161 | Fu | 0.484 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.994 | CYP1A2 substrate | 0.718 |
| CYP2A6 substrate | 0.869 | CYP2B6 substrate | 0.828 |
| CYP2C19 inhibitor | 0.774 | CYP2C19 substrate | 0.697 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.116 | CYP2D6 inhibitor | 0.089 |
| CYP2D6 substrate | 0.744 | CYP2E1 substrate | 0.992 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.656 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.702 | CL | 10.365 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.953 |
| Mutagenicity | 0.119 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.235 | Skin Sensitization | 0.698 |
| Carcinogenicity | 0.28 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.989 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.112 | IGC50 | 3.125 |
| LC50FM | 4.221 | LC50DM | 4.661 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.086 | NR-AR-LBD | 0.175 |
| NR-AhR | 0.004 | NR-Aromatase | 0.041 |
| NR-ER | 0.275 | NR-ER-LBD | 0.292 |
| NR-PPAR-gamma | 0.175 | SR-ARE | 0.039 |
| SR-ATAD5 | 0.551 | SR-HSE | 0.056 |
| SR-MMP | 0.015 | SR-p53 | 0.03 |
Similar covalent drugs
No similar covalent drugs found for this compound.