Compound information
- Natural Products
- ZC1072412
- Molecular Formula
- C8H3F5O
- Molecular Weight
- 210.010405816 g/mol
- Structure
-
- IUPAC Name
- 3,5-difluoro-4-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H3F5O/c9-5-1-4(3-14)2-6(10)7(5)8(11,12)13/h1-3H
- InChI Key
- QTIOVUAQKHXLJC-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(F)c(C(F)(F)F)c(F)c1
- Source
- ZINC000095704698
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 | 3.118 |
| LogS | -3.111 | LogD | 3.074 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.133 | Pgp substrate | 0.01 |
| HIA | 0.966 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.418 |
| MDCK | -4.856 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.567 | PPB | 84.622 |
| VD | 4.103 | Fu | 1.234 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.987 | CYP1A2 substrate | 0.708 |
| CYP2A6 substrate | 0.908 | CYP2B6 substrate | 0.666 |
| CYP2C19 inhibitor | 0.562 | CYP2C19 substrate | 0.854 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.121 |
| CYP2D6 substrate | 0.727 | CYP2E1 substrate | 0.884 |
| CYP3A4 inhibitor | 0.016 | CYP3A4 substrate | 0.99 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.133 | CL | 10.319 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.208 |
| FDAMDD | 0.918 | Skin Sensitization | 0.08 |
| Carcinogenicity | 0.6 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.927 | Respiratory Toxicity | 0.844 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.128 | IGC50 | 3.721 |
| LC50FM | 4.994 | LC50DM | 6.808 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.344 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.007 | NR-Aromatase | 0.073 |
| NR-ER | 0.213 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.473 | SR-ARE | 0.073 |
| SR-ATAD5 | 0.44 | SR-HSE | 0.043 |
| SR-MMP | 0.007 | SR-p53 | 0.103 |
Similar covalent drugs
No similar covalent drugs found for this compound.