Compound information
- Natural Products
- ZC762456
- Molecular Formula
- C10H7F3O2
- Molecular Weight
- 216.039814124 g/mol
- Structure
-
- IUPAC Name
- 3-oxo-3-[4-(trifluoromethyl)phenyl]propanal
- InChI
- InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4,6H,5H2
- InChI Key
- LMMISZXEUUVEBR-UHFFFAOYSA-N
- SMILES
- O=CCC(=O)c1ccc(C(F)(F)F)cc1
- Source
- ZINC000101837008
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 34.14 Å2 | LogP | 1.948 |
| LogS | -2.788 | LogD | 1.985 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.229 | Pgp substrate | 0.011 |
| HIA | 0.97 | F20 % | 0.99 |
| F30 % | 0.978 | Caco-2 | -4.411 |
| MDCK | -4.555 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.939 | PPB | 53.041 |
| VD | 2.554 | Fu | 0.811 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.999 | CYP1A2 substrate | 0.423 |
| CYP2A6 substrate | 0.665 | CYP2B6 substrate | 0.633 |
| CYP2C19 inhibitor | 0.369 | CYP2C19 substrate | 0.759 |
| CYP2C8 substrate | 0.483 | CYP2C9 inhibitor | 0.107 |
| CYP2C9 substrate | 0.104 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.524 | CYP2E1 substrate | 0.226 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.39 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.389 | CL | 8.463 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.955 |
| Mutagenicity | 0.188 | Rat Oral Acute Toxicity | 0.25 |
| FDAMDD | 0.454 | Skin Sensitization | 0.96 |
| Carcinogenicity | 0.071 | Eye Corrosion | 0.852 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.859 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.701 | IGC50 | 3.85 |
| LC50FM | 4.462 | LC50DM | 4.944 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.212 | NR-AR-LBD | 0.258 |
| NR-AhR | 0.333 | NR-Aromatase | 0.04 |
| NR-ER | 0.69 | NR-ER-LBD | 0.371 |
| NR-PPAR-gamma | 0.783 | SR-ARE | 0.107 |
| SR-ATAD5 | 0.49 | SR-HSE | 0.103 |
| SR-MMP | 0.037 | SR-p53 | 0.623 |
Similar covalent drugs
No similar covalent drugs found for this compound.