Compound information
- Natural Products
- ZC1328350
- Molecular Formula
- C8H5F3OS
- Molecular Weight
- 206.00132044 g/mol
- Structure
-
- IUPAC Name
- 3-(trifluoromethylsulfanyl)benzaldehyde
- InChI
- InChI=1S/C8H5F3OS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-5H
- InChI Key
- MMDFTYGZZLJQER-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(SC(F)(F)F)c1
- Source
- ZINC000002560225
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.392 |
| LogS | -2.611 | LogD | 3.23 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.04 | Pgp substrate | 0.006 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.978 | Caco-2 | -4.613 |
| MDCK | -4.604 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.971 | PPB | 68.831 |
| VD | 1.762 | Fu | 0.846 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.924 | CYP2B6 substrate | 0.786 |
| CYP2C19 inhibitor | 0.938 | CYP2C19 substrate | 0.918 |
| CYP2C8 substrate | 0.596 | CYP2C9 inhibitor | 0.526 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.033 |
| CYP2D6 substrate | 0.903 | CYP2E1 substrate | 0.998 |
| CYP3A4 inhibitor | 0.048 | CYP3A4 substrate | 0.849 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.296 | CL | 8.852 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.632 | Hepatotoxicity | 0.686 |
| Mutagenicity | 0.013 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.445 | Skin Sensitization | 0.12 |
| Carcinogenicity | 0.15 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.937 | Respiratory Toxicity | 0.912 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.853 | IGC50 | 3.474 |
| LC50FM | 5.075 | LC50DM | 6.343 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.147 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.006 | NR-Aromatase | 0.038 |
| NR-ER | 0.277 | NR-ER-LBD | 0.384 |
| NR-PPAR-gamma | 0.352 | SR-ARE | 0.015 |
| SR-ATAD5 | 0.435 | SR-HSE | 0.07 |
| SR-MMP | 0.015 | SR-p53 | 0.374 |
Similar covalent drugs
No similar covalent drugs found for this compound.