Compound information
- Natural Products
- ZC727437
- Molecular Formula
- C8H5F3O2
- Molecular Weight
- 190.02416406 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H5F3O2/c9-8(10,11)6-1-5(4-12)2-7(13)3-6/h1-4,13H
- InChI Key
- NEQXALZOVLWZSE-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(O)cc(C(F)(F)F)c1
- Source
- ZINC000080441123
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 | 2.35 |
| LogS | -2.163 | LogD | 2.488 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.142 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.01 |
| F30 % | 0.95 | Caco-2 | -4.74 |
| MDCK | -4.953 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.737 | PPB | 63.628 |
| VD | 2.088 | Fu | 0.424 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.718 | CYP2B6 substrate | 0.492 |
| CYP2C19 inhibitor | 0.813 | CYP2C19 substrate | 0.731 |
| CYP2C8 substrate | 0.491 | CYP2C9 inhibitor | 0.375 |
| CYP2C9 substrate | 0.277 | CYP2D6 inhibitor | 0.446 |
| CYP2D6 substrate | 0.381 | CYP2E1 substrate | 0.764 |
| CYP3A4 inhibitor | 0.341 | CYP3A4 substrate | 0.619 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.83 | CL | 13.533 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.005 | Hepatotoxicity | 0.947 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.303 |
| FDAMDD | 0.819 | Skin Sensitization | 0.344 |
| Carcinogenicity | 0.014 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.676 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.529 | IGC50 | 3.924 |
| LC50FM | 4.471 | LC50DM | 5.69 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.287 | NR-AR-LBD | 0.279 |
| NR-AhR | 0.007 | NR-Aromatase | 0.046 |
| NR-ER | 0.613 | NR-ER-LBD | 0.604 |
| NR-PPAR-gamma | 0.642 | SR-ARE | 0.3 |
| SR-ATAD5 | 0.43 | SR-HSE | 0.095 |
| SR-MMP | 0.836 | SR-p53 | 0.768 |
Similar covalent drugs
No similar covalent drugs found for this compound.