Compound information
- Natural Products
- ZC1071431
- Molecular Formula
- C8H3F5O
- Molecular Weight
- 210.010405816 g/mol
- Structure
-
- IUPAC Name
- 2,6-difluoro-4-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H3F5O/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-3H
- InChI Key
- SEBPODPGYAOCAN-UHFFFAOYSA-N
- SMILES
- O=Cc1c(F)cc(C(F)(F)F)cc1F
- Source
- ZINC000040571362
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.016 |
| LogS | -3.15 | LogD | 2.967 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.002 |
| HIA | 0.967 | F20 % | 0.99 |
| F30 % | 0.976 | Caco-2 | -4.608 |
| MDCK | -4.707 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.345 | PPB | 96.713 |
| VD | 3.398 | Fu | 1.392 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.766 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.852 | CYP2B6 substrate | 0.53 |
| CYP2C19 inhibitor | 0.706 | CYP2C19 substrate | 0.795 |
| CYP2C8 substrate | 0.448 | CYP2C9 inhibitor | 0.094 |
| CYP2C9 substrate | 0.435 | CYP2D6 inhibitor | 0.022 |
| CYP2D6 substrate | 0.379 | CYP2E1 substrate | 0.663 |
| CYP3A4 inhibitor | 0.057 | CYP3A4 substrate | 0.926 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.129 | CL | 9.819 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.025 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.067 | Rat Oral Acute Toxicity | 0.138 |
| FDAMDD | 0.799 | Skin Sensitization | 0.12 |
| Carcinogenicity | 0.472 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.938 | Respiratory Toxicity | 0.902 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.962 | IGC50 | 3.961 |
| LC50FM | 5.077 | LC50DM | 6.52 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.322 | NR-AR-LBD | 0.338 |
| NR-AhR | 0.01 | NR-Aromatase | 0.066 |
| NR-ER | 0.259 | NR-ER-LBD | 0.407 |
| NR-PPAR-gamma | 0.824 | SR-ARE | 0.054 |
| SR-ATAD5 | 0.472 | SR-HSE | 0.053 |
| SR-MMP | 0.01 | SR-p53 | 0.474 |
Similar covalent drugs
No similar covalent drugs found for this compound.