Compound information
- Natural Products
- ZC2420734
- Molecular Formula
- C14H9F3O
- Molecular Weight
- 250.060549568 g/mol
- Structure
-
- IUPAC Name
- 4-[4-(trifluoromethyl)phenyl]benzaldehyde
- InChI
- InChI=1S/C14H9F3O/c15-14(16,17)13-7-5-12(6-8-13)11-3-1-10(9-18)2-4-11/h1-9H
- InChI Key
- HIMSXOOFWOOYFK-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
- Source
- ZINC000002386698
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 18 | Ring Count | 2 |
| 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 | 4.203 |
| LogS | -5.131 | LogD | 3.942 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.026 | Pgp substrate | 0.971 |
| HIA | 0.96 | F20 % | 0.992 |
| F30 % | 0.98 | Caco-2 | -4.473 |
| MDCK | -4.752 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.027 | PPB | 93.439 |
| VD | 2.877 | Fu | 1.669 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.595 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.711 |
| CYP2C19 inhibitor | 0.791 | CYP2C19 substrate | 0.903 |
| CYP2C8 substrate | 0.727 | CYP2C9 inhibitor | 0.573 |
| CYP2C9 substrate | 0.999 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.938 | CYP2E1 substrate | 0.594 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.83 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.041 | CL | 10.696 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.382 | Hepatotoxicity | 0.964 |
| Mutagenicity | 0.027 | Rat Oral Acute Toxicity | 0.061 |
| FDAMDD | 0.522 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.887 | Eye Corrosion | 0.446 |
| Eye Irritation | 0.931 | Respiratory Toxicity | 0.294 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.601 | IGC50 | 4.576 |
| LC50FM | 5.736 | LC50DM | 6.513 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.49 | NR-AR-LBD | 0.292 |
| NR-AhR | 0.171 | NR-Aromatase | 0.2 |
| NR-ER | 0.841 | NR-ER-LBD | 0.789 |
| NR-PPAR-gamma | 0.899 | SR-ARE | 0.229 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.108 |
| SR-MMP | 0.22 | SR-p53 | 0.771 |
Similar covalent drugs
No similar covalent drugs found for this compound.