Compound information
- Natural Products
- ZC1064021
- Molecular Formula
- C8H5F3O
- Molecular Weight
- 174.02924944 g/mol
- Structure
-
- IUPAC Name
- 3-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
- InChI Key
- NMTUHPSKJJYGML-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C(F)(F)F)c1
- Source
- ZINC000000164958
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 | 2.556 |
| LogS | -2.714 | LogD | 2.864 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.065 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.978 | Caco-2 | -4.624 |
| MDCK | -4.64 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.941 | PPB | 67.002 |
| VD | 2.692 | Fu | 1.079 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.906 | CYP2B6 substrate | 0.746 |
| CYP2C19 inhibitor | 0.907 | CYP2C19 substrate | 0.779 |
| CYP2C8 substrate | 0.491 | CYP2C9 inhibitor | 0.214 |
| CYP2C9 substrate | 0.547 | CYP2D6 inhibitor | 0.057 |
| CYP2D6 substrate | 0.74 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.025 | CYP3A4 substrate | 0.562 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.208 | CL | 10.06 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.939 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.024 |
| FDAMDD | 0.743 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.139 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.968 | Respiratory Toxicity | 0.808 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.295 | IGC50 | 3.549 |
| LC50FM | 4.295 | LC50DM | 5.874 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.149 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.006 | NR-Aromatase | 0.037 |
| NR-ER | 0.265 | NR-ER-LBD | 0.356 |
| NR-PPAR-gamma | 0.478 | SR-ARE | 0.021 |
| SR-ATAD5 | 0.431 | SR-HSE | 0.049 |
| SR-MMP | 0.012 | SR-p53 | 0.118 |
Similar covalent drugs
No similar covalent drugs found for this compound.