Compound information
- Natural Products
- ZC766393
- Molecular Formula
- C9H5F3O3
- Molecular Weight
- 218.01907868 g/mol
- Structure
-
- IUPAC Name
- 3-formyl-5-(trifluoromethyl)benzoic acid
- InChI
- InChI=1S/C9H5F3O3/c10-9(11,12)7-2-5(4-13)1-6(3-7)8(14)15/h1-4H,(H,14,15)
- InChI Key
- JXRQDLMMHRJEAY-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(C(=O)O)cc(C(F)(F)F)c1
- Source
- ZINC000095764496
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 2.602 |
| LogS | -2.901 | LogD | 1.311 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.022 | Pgp substrate | 0.006 |
| HIA | 0.96 | F20 % | 0.956 |
| F30 % | 0.925 | Caco-2 | -4.929 |
| MDCK | -4.952 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.255 | PPB | 77.677 |
| VD | 1.046 | Fu | 0.607 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.622 |
| CYP2A6 substrate | 0.704 | CYP2B6 substrate | 0.471 |
| CYP2C19 inhibitor | 0.046 | CYP2C19 substrate | 0.708 |
| CYP2C8 substrate | 0.413 | CYP2C9 inhibitor | 0.062 |
| CYP2C9 substrate | 0.252 | CYP2D6 inhibitor | 0.039 |
| CYP2D6 substrate | 0.223 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.412 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.734 | CL | 5.702 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.123 | Hepatotoxicity | 0.471 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.033 |
| FDAMDD | 0.356 | Skin Sensitization | 0.381 |
| Carcinogenicity | 0.02 | Eye Corrosion | 0.952 |
| Eye Irritation | 0.952 | Respiratory Toxicity | 0.564 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.432 | IGC50 | 2.607 |
| LC50FM | 3.52 | LC50DM | 3.136 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.364 | NR-AR-LBD | 0.296 |
| NR-AhR | 0.006 | NR-Aromatase | 0.048 |
| NR-ER | 0.329 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.793 | SR-ARE | 0.065 |
| SR-ATAD5 | 0.426 | SR-HSE | 0.054 |
| SR-MMP | 0.015 | SR-p53 | 0.124 |
Similar covalent drugs
No similar covalent drugs found for this compound.