Compound information
- Natural Products
- ZC727559
- Molecular Formula
- C8H5F3O2
- Molecular Weight
- 190.02416406 g/mol
- Structure
-
- IUPAC Name
- 3-(trifluoromethoxy)benzaldehyde
- InChI
- InChI=1S/C8H5F3O2/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
- InChI Key
- FQEVHRCPXFKJHF-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(OC(F)(F)F)c1
- Source
- ZINC000002584326
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.226 |
| LogS | -2.847 | LogD | 3.125 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.035 | Pgp substrate | 0.002 |
| HIA | 0.966 | F20 % | 0.993 |
| F30 % | 0.977 | Caco-2 | -4.571 |
| MDCK | -4.681 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.885 | PPB | 64.399 |
| VD | 2.415 | Fu | 1.591 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.69 |
| CYP2A6 substrate | 0.917 | CYP2B6 substrate | 0.802 |
| CYP2C19 inhibitor | 0.832 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.628 | CYP2C9 inhibitor | 0.091 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.162 |
| CYP2D6 substrate | 0.869 | CYP2E1 substrate | 0.997 |
| CYP3A4 inhibitor | 0.029 | CYP3A4 substrate | 0.874 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.37 | CL | 10.042 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.058 | Hepatotoxicity | 0.856 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.703 | Skin Sensitization | 0.01 |
| Carcinogenicity | 0.369 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.778 | Respiratory Toxicity | 0.563 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.45 | IGC50 | 3.484 |
| LC50FM | 4.599 | LC50DM | 6.289 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.21 |
| NR-AhR | 0.004 | NR-Aromatase | 0.046 |
| NR-ER | 0.297 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.023 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.055 |
| SR-MMP | 0.009 | SR-p53 | 0.119 |
Similar covalent drugs
No similar covalent drugs found for this compound.