Compound information
- Natural Products
- ZC2034652
- Molecular Formula
- C8H3Cl2F3O
- Molecular Weight
- 241.951304736 g/mol
- Structure
-
- IUPAC Name
- 2,6-dichloro-4-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H3Cl2F3O/c9-6-1-4(8(11,12)13)2-7(10)5(6)3-14/h1-3H
- InChI Key
- QIZGUWRKKZYYJA-UHFFFAOYSA-N
- SMILES
- O=Cc1c(Cl)cc(C(F)(F)F)cc1Cl
- Source
- ZINC000034365061
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.504 |
| LogS | -3.447 | LogD | 3.505 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.173 | Pgp substrate | 0.001 |
| HIA | 0.97 | F20 % | 0.989 |
| F30 % | 0.98 | Caco-2 | -4.586 |
| MDCK | -4.675 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.103 | PPB | 98.617 |
| VD | 6.141 | Fu | 1.582 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.915 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.866 | CYP2B6 substrate | 0.523 |
| CYP2C19 inhibitor | 0.804 | CYP2C19 substrate | 0.78 |
| CYP2C8 substrate | 0.448 | CYP2C9 inhibitor | 0.422 |
| CYP2C9 substrate | 0.096 | CYP2D6 inhibitor | 0.035 |
| CYP2D6 substrate | 0.347 | CYP2E1 substrate | 0.532 |
| CYP3A4 inhibitor | 0.084 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.186 | CL | 9.172 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.029 | Rat Oral Acute Toxicity | 0.094 |
| FDAMDD | 0.562 | Skin Sensitization | 0.808 |
| Carcinogenicity | 0.174 | Eye Corrosion | 0.976 |
| Eye Irritation | 0.938 | Respiratory Toxicity | 0.908 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.231 | IGC50 | 4.512 |
| LC50FM | 5.222 | LC50DM | 6.288 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.252 | NR-AR-LBD | 0.367 |
| NR-AhR | 0.015 | NR-Aromatase | 0.16 |
| NR-ER | 0.312 | NR-ER-LBD | 0.519 |
| NR-PPAR-gamma | 0.862 | SR-ARE | 0.11 |
| SR-ATAD5 | 0.501 | SR-HSE | 0.398 |
| SR-MMP | 0.042 | SR-p53 | 0.855 |
Similar covalent drugs
No similar covalent drugs found for this compound.