Compound information
- Natural Products
- ZC1063446
- Molecular Formula
- C8H4F4O
- Molecular Weight
- 192.019827628 g/mol
- Structure
-
- IUPAC Name
- 3-fluoro-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H4F4O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-4H
- InChI Key
- UZZYXZWSOWQPIS-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(F)cc(C(F)(F)F)c1
- Source
- ZINC000000156289
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 | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.816 |
| LogS | -3.095 | LogD | 3.212 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.161 | Pgp substrate | 0.004 |
| HIA | 0.969 | F20 % | 0.982 |
| F30 % | 0.972 | Caco-2 | -4.558 |
| MDCK | -4.747 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.812 | PPB | 89.675 |
| VD | 2.479 | Fu | 0.974 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.984 | CYP1A2 substrate | 0.686 |
| CYP2A6 substrate | 0.856 | CYP2B6 substrate | 0.465 |
| CYP2C19 inhibitor | 0.667 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.424 | CYP2C9 inhibitor | 0.123 |
| CYP2C9 substrate | 0.462 | CYP2D6 inhibitor | 0.133 |
| CYP2D6 substrate | 0.342 | CYP2E1 substrate | 0.649 |
| CYP3A4 inhibitor | 0.073 | CYP3A4 substrate | 0.816 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.137 | CL | 10.091 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.996 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.046 |
| FDAMDD | 0.8 | Skin Sensitization | 0.012 |
| Carcinogenicity | 0.078 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.954 | Respiratory Toxicity | 0.565 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.756 | IGC50 | 3.959 |
| LC50FM | 4.68 | LC50DM | 6.23 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.186 | NR-AR-LBD | 0.253 |
| NR-AhR | 0.006 | NR-Aromatase | 0.044 |
| NR-ER | 0.253 | NR-ER-LBD | 0.362 |
| NR-PPAR-gamma | 0.64 | SR-ARE | 0.033 |
| SR-ATAD5 | 0.444 | SR-HSE | 0.043 |
| SR-MMP | 0.009 | SR-p53 | 0.128 |
Similar covalent drugs
No similar covalent drugs found for this compound.