Compound information
- Natural Products
- ZC728514
- Molecular Formula
- C8H5F3O2
- Molecular Weight
- 190.02416406 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-4-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H5F3O2/c9-8(10,11)6-2-1-5(4-12)3-7(6)13/h1-4,13H
- InChI Key
- OWZKHXAUAQRCDM-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C(F)(F)F)c(O)c1
- Source
- ZINC000095724428
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 2.256 |
| LogS | -2.655 | LogD | 2.324 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.033 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.993 |
| F30 % | 0.983 | Caco-2 | -4.637 |
| MDCK | -4.72 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.566 | PPB | 81.204 |
| VD | 3.465 | Fu | 1.173 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.567 |
| CYP2A6 substrate | 0.914 | CYP2B6 substrate | 0.708 |
| CYP2C19 inhibitor | 0.49 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.568 | CYP2C9 inhibitor | 0.026 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.094 |
| CYP2D6 substrate | 0.451 | CYP2E1 substrate | 0.938 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.391 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.571 | CL | 14.794 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.523 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.267 |
| FDAMDD | 0.836 | Skin Sensitization | 0.032 |
| Carcinogenicity | 0.169 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.373 | IGC50 | 3.827 |
| LC50FM | 4.264 | LC50DM | 5.993 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.234 | NR-AR-LBD | 0.278 |
| NR-AhR | 0.009 | NR-Aromatase | 0.046 |
| NR-ER | 0.429 | NR-ER-LBD | 0.56 |
| NR-PPAR-gamma | 0.741 | SR-ARE | 0.292 |
| SR-ATAD5 | 0.443 | SR-HSE | 0.104 |
| SR-MMP | 0.788 | SR-p53 | 0.713 |
Similar covalent drugs
No similar covalent drugs found for this compound.