Compound information
- Natural Products
- ZC1723996
- Molecular Formula
- C8H4BrF3O
- Molecular Weight
- 251.939761508 g/mol
- Structure
-
- IUPAC Name
- 3-bromo-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H4BrF3O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-4H
- InChI Key
- PCRLZGCXLNNMFL-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(Br)cc(C(F)(F)F)c1
- Source
- ZINC000015442972
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.495 |
| LogS | -3.379 | LogD | 3.413 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.273 | Pgp substrate | 0.003 |
| HIA | 0.968 | F20 % | 0.387 |
| F30 % | 0.967 | Caco-2 | -4.598 |
| MDCK | -4.95 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.913 | PPB | 94.628 |
| VD | 2.058 | Fu | 1.116 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.685 |
| CYP2A6 substrate | 0.85 | CYP2B6 substrate | 0.448 |
| CYP2C19 inhibitor | 0.84 | CYP2C19 substrate | 0.784 |
| CYP2C8 substrate | 0.43 | CYP2C9 inhibitor | 0.229 |
| CYP2C9 substrate | 0.102 | CYP2D6 inhibitor | 0.244 |
| CYP2D6 substrate | 0.25 | CYP2E1 substrate | 0.396 |
| CYP3A4 inhibitor | 0.101 | CYP3A4 substrate | 0.833 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.184 | CL | 8.787 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.009 | Hepatotoxicity | 0.999 |
| Mutagenicity | 0.015 | Rat Oral Acute Toxicity | 0.089 |
| FDAMDD | 0.83 | Skin Sensitization | 0.915 |
| Carcinogenicity | 0.074 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.962 | Respiratory Toxicity | 0.758 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.003 | IGC50 | 4.339 |
| LC50FM | 5.007 | LC50DM | 6.628 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.214 | NR-AR-LBD | 0.261 |
| NR-AhR | 0.007 | NR-Aromatase | 0.045 |
| NR-ER | 0.263 | NR-ER-LBD | 0.368 |
| NR-PPAR-gamma | 0.655 | SR-ARE | 0.028 |
| SR-ATAD5 | 0.441 | SR-HSE | 0.05 |
| SR-MMP | 0.018 | SR-p53 | 0.177 |
Similar covalent drugs
No similar covalent drugs found for this compound.