Compound information
- Natural Products
- ZC2037089
- Molecular Formula
- C13H7F3O
- Molecular Weight
- 236.044899504 g/mol
- Structure
-
- IUPAC Name
- 3-(3,4,5-trifluorophenyl)benzaldehyde
- InChI
- InChI=1S/C13H7F3O/c14-11-5-10(6-12(15)13(11)16)9-3-1-2-8(4-9)7-17/h1-7H
- InChI Key
- YYNKEYGGSSVHEG-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2cc(F)c(F)c(F)c2)c1
- Source
- ZINC000040770721
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | 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 | 4.042 |
| LogS | -4.338 | LogD | 3.601 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.159 | Pgp substrate | 0.012 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.975 | Caco-2 | -4.669 |
| MDCK | -4.871 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 80.216 |
| VD | 2.441 | Fu | 1.496 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.857 |
| CYP2A6 substrate | 0.671 | CYP2B6 substrate | 0.734 |
| CYP2C19 inhibitor | 0.91 | CYP2C19 substrate | 0.922 |
| CYP2C8 substrate | 0.762 | CYP2C9 inhibitor | 0.714 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.046 |
| CYP2D6 substrate | 0.882 | CYP2E1 substrate | 0.982 |
| CYP3A4 inhibitor | 0.212 | CYP3A4 substrate | 0.947 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.085 | CL | 7.183 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.021 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.829 | Rat Oral Acute Toxicity | 0.072 |
| FDAMDD | 0.701 | Skin Sensitization | 0.379 |
| Carcinogenicity | 0.744 | Eye Corrosion | 0.422 |
| Eye Irritation | 0.926 | Respiratory Toxicity | 0.27 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.099 | IGC50 | 4.258 |
| LC50FM | 5.813 | LC50DM | 6.553 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.639 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.042 | NR-Aromatase | 0.351 |
| NR-ER | 0.578 | NR-ER-LBD | 0.495 |
| NR-PPAR-gamma | 0.8 | SR-ARE | 0.359 |
| SR-ATAD5 | 0.689 | SR-HSE | 0.056 |
| SR-MMP | 0.244 | SR-p53 | 0.326 |
Similar covalent drugs
No similar covalent drugs found for this compound.