Compound information
- Natural Products
- ZC766143
- Molecular Formula
- C8H5F3O3
- Molecular Weight
- 206.01907868 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-(trifluoromethoxy)benzaldehyde
- InChI
- InChI=1S/C8H5F3O3/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-4,13H
- InChI Key
- GPJSLRQIOKFRFL-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(OC(F)(F)F)c1
- Source
- ZINC000002541351
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 2.616 |
| LogS | -2.354 | LogD | 2.596 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.974 | Caco-2 | -4.867 |
| MDCK | -4.784 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.342 | PPB | 79.613 |
| VD | 3.589 | Fu | 1.362 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.976 | CYP1A2 substrate | 0.595 |
| CYP2A6 substrate | 0.916 | CYP2B6 substrate | 0.751 |
| CYP2C19 inhibitor | 0.278 | CYP2C19 substrate | 0.885 |
| CYP2C8 substrate | 0.65 | CYP2C9 inhibitor | 0.185 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.74 | CYP2E1 substrate | 0.994 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.667 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.654 | CL | 12.515 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.064 | Hepatotoxicity | 0.18 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.619 | Skin Sensitization | 0.026 |
| Carcinogenicity | 0.549 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.838 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.261 | IGC50 | 3.458 |
| LC50FM | 4.722 | LC50DM | 6.028 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.237 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.012 | NR-Aromatase | 0.079 |
| NR-ER | 0.506 | NR-ER-LBD | 0.547 |
| NR-PPAR-gamma | 0.649 | SR-ARE | 0.178 |
| SR-ATAD5 | 0.566 | SR-HSE | 0.148 |
| SR-MMP | 0.101 | SR-p53 | 0.72 |
Similar covalent drugs
No similar covalent drugs found for this compound.