Compound information
- Natural Products
- ZC1062960
- Molecular Formula
- C8H5F3O
- Molecular Weight
- 174.02924944 g/mol
- Structure
-
- IUPAC Name
- 4-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-5H
- InChI Key
- BEOBZEOPTQQELP-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C(F)(F)F)cc1
- Source
- ZINC000000156751
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.542 |
| LogS | -2.755 | LogD | 2.88 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.029 | Pgp substrate | 0.01 |
| HIA | 0.962 | F20 % | 0.992 |
| F30 % | 0.981 | Caco-2 | -4.496 |
| MDCK | -4.643 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.948 | PPB | 62.765 |
| VD | 3.431 | Fu | 1.139 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.506 |
| CYP2A6 substrate | 0.893 | CYP2B6 substrate | 0.701 |
| CYP2C19 inhibitor | 0.699 | CYP2C19 substrate | 0.785 |
| CYP2C8 substrate | 0.554 | CYP2C9 inhibitor | 0.093 |
| CYP2C9 substrate | 0.89 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.784 | CYP2E1 substrate | 0.841 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.432 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.147 | CL | 10.266 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.079 | Hepatotoxicity | 0.777 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.035 |
| FDAMDD | 0.695 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.47 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.838 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.412 | IGC50 | 3.444 |
| LC50FM | 4.395 | LC50DM | 5.737 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.156 | NR-AR-LBD | 0.238 |
| NR-AhR | 0.007 | NR-Aromatase | 0.038 |
| NR-ER | 0.323 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.486 | SR-ARE | 0.025 |
| SR-ATAD5 | 0.445 | SR-HSE | 0.05 |
| SR-MMP | 0.01 | SR-p53 | 0.283 |
Similar covalent drugs
No similar covalent drugs found for this compound.