Compound information
- Natural Products
- ZC1065229
- Molecular Formula
- C9H7F3O
- Molecular Weight
- 188.044899504 g/mol
- Structure
-
- IUPAC Name
- 3-(2,2,2-trifluoroethyl)benzaldehyde
- InChI
- InChI=1S/C9H7F3O/c10-9(11,12)5-7-2-1-3-8(4-7)6-13/h1-4,6H,5H2
- InChI Key
- OSUXZCYXCQPRGJ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(CC(F)(F)F)c1
- Source
- ZINC000078240679
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.819 |
| LogS | -3.03 | LogD | 2.86 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.047 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.978 | Caco-2 | -4.439 |
| MDCK | -4.507 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.908 | PPB | 55.226 |
| VD | 2.199 | Fu | 1.256 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.679 |
| CYP2A6 substrate | 0.885 | CYP2B6 substrate | 0.742 |
| CYP2C19 inhibitor | 0.812 | CYP2C19 substrate | 0.897 |
| CYP2C8 substrate | 0.602 | CYP2C9 inhibitor | 0.175 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.069 |
| CYP2D6 substrate | 0.9 | CYP2E1 substrate | 0.996 |
| CYP3A4 inhibitor | 0.083 | CYP3A4 substrate | 0.71 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.549 | CL | 9.296 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.03 | Hepatotoxicity | 0.485 |
| Mutagenicity | 0.046 | Rat Oral Acute Toxicity | 0.047 |
| FDAMDD | 0.882 | Skin Sensitization | 0.036 |
| Carcinogenicity | 0.509 | Eye Corrosion | 0.996 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.899 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.796 | IGC50 | 3.441 |
| LC50FM | 4.641 | LC50DM | 5.811 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.1 | NR-AR-LBD | 0.193 |
| NR-AhR | 0.006 | NR-Aromatase | 0.035 |
| NR-ER | 0.248 | NR-ER-LBD | 0.324 |
| NR-PPAR-gamma | 0.309 | SR-ARE | 0.021 |
| SR-ATAD5 | 0.401 | SR-HSE | 0.055 |
| SR-MMP | 0.007 | SR-p53 | 0.028 |
Similar covalent drugs
No similar covalent drugs found for this compound.