Compound information
- Natural Products
- ZC3039175
- Molecular Formula
- C15H8F6O
- Molecular Weight
- 318.047934196 g/mol
- Structure
-
- IUPAC Name
- 4-[3,5-bis(trifluoromethyl)phenyl]benzaldehyde
- InChI
- InChI=1S/C15H8F6O/c16-14(17,18)12-5-11(6-13(7-12)15(19,20)21)10-3-1-9(8-22)2-4-10/h1-8H
- InChI Key
- BKHTWWULTHMEDG-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
- Source
- ZINC000002583845
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 22 | Ring Count | 2 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 4.683 |
| LogS | -5.968 | LogD | 3.964 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.118 | Pgp substrate | 0.012 |
| HIA | 0.97 | F20 % | 0.969 |
| F30 % | 0.96 | Caco-2 | -4.585 |
| MDCK | -5.064 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.014 | PPB | 97.314 |
| VD | 3.607 | Fu | 2.213 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.981 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.662 | CYP2B6 substrate | 0.441 |
| CYP2C19 inhibitor | 0.474 | CYP2C19 substrate | 0.737 |
| CYP2C8 substrate | 0.337 | CYP2C9 inhibitor | 0.271 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.201 | CYP2E1 substrate | 0.782 |
| CYP3A4 inhibitor | 0.354 | CYP3A4 substrate | 0.981 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.025 | CL | 10.28 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.104 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.173 |
| FDAMDD | 0.89 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.066 | Eye Corrosion | 0.076 |
| Eye Irritation | 0.722 | Respiratory Toxicity | 0.455 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.499 | IGC50 | 4.93 |
| LC50FM | 5.801 | LC50DM | 7.559 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.52 | NR-AR-LBD | 0.344 |
| NR-AhR | 0.049 | NR-Aromatase | 0.198 |
| NR-ER | 0.751 | NR-ER-LBD | 0.711 |
| NR-PPAR-gamma | 0.93 | SR-ARE | 0.258 |
| SR-ATAD5 | 0.441 | SR-HSE | 0.121 |
| SR-MMP | 0.762 | SR-p53 | 0.836 |
Similar covalent drugs
No similar covalent drugs found for this compound.