Compound information
- Natural Products
- ZC768296
- Molecular Formula
- C9H5F3O2
- Molecular Weight
- 202.02416406 g/mol
- Structure
-
- IUPAC Name
- 2-oxo-2-[4-(trifluoromethyl)phenyl]acetaldehyde
- InChI
- InChI=1S/C9H5F3O2/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-5H
- InChI Key
- BGOMXTCPIUNFKR-UHFFFAOYSA-N
- SMILES
- O=CC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000004204397
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 2.126 |
| LogS | -2.682 | LogD | 2.415 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.004 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.974 | Caco-2 | -4.508 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.212 | PPB | 65.84 |
| VD | 3.42 | Fu | 1.285 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.466 |
| CYP2A6 substrate | 0.767 | CYP2B6 substrate | 0.672 |
| CYP2C19 inhibitor | 0.635 | CYP2C19 substrate | 0.766 |
| CYP2C8 substrate | 0.475 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.489 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.472 | CYP2E1 substrate | 0.481 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.464 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.216 | CL | 8.25 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.351 | Hepatotoxicity | 0.664 |
| Mutagenicity | 0.277 | Rat Oral Acute Toxicity | 0.328 |
| FDAMDD | 0.513 | Skin Sensitization | 0.348 |
| Carcinogenicity | 0.704 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.643 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.475 | IGC50 | 4.142 |
| LC50FM | 4.893 | LC50DM | 4.539 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.29 |
| NR-AhR | 0.017 | NR-Aromatase | 0.035 |
| NR-ER | 0.549 | NR-ER-LBD | 0.633 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.088 |
| SR-ATAD5 | 0.496 | SR-HSE | 0.147 |
| SR-MMP | 0.133 | SR-p53 | 0.842 |
Similar covalent drugs
No similar covalent drugs found for this compound.