Compound information
- Natural Products
- ZC757058
- Molecular Formula
- C9H5F3O3
- Molecular Weight
- 218.01907868 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxy-5-(trifluoromethyl)benzene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C9H5F3O3/c10-9(11,12)7-1-5(3-13)8(15)6(2-7)4-14/h1-4,15H
- InChI Key
- CTRYVVDGUDKJRD-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(C(F)(F)F)cc(C=O)c1O
- Source
- ZINC000197160750
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 3.049 |
| LogS | -3.389 | LogD | 1.754 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.072 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.989 |
| F30 % | 0.977 | Caco-2 | -4.97 |
| MDCK | -4.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.089 | PPB | 94.46 |
| VD | 3.183 | Fu | 1.387 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.753 | CYP1A2 substrate | 0.597 |
| CYP2A6 substrate | 0.821 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.773 | CYP2C19 substrate | 0.725 |
| CYP2C8 substrate | 0.489 | CYP2C9 inhibitor | 0.519 |
| CYP2C9 substrate | 0.505 | CYP2D6 inhibitor | 0.01 |
| CYP2D6 substrate | 0.423 | CYP2E1 substrate | 0.881 |
| CYP3A4 inhibitor | 0.038 | CYP3A4 substrate | 0.601 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.563 | CL | 9.547 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.317 | Hepatotoxicity | 0.528 |
| Mutagenicity | 0.044 | Rat Oral Acute Toxicity | 0.043 |
| FDAMDD | 0.889 | Skin Sensitization | 0.895 |
| Carcinogenicity | 0.833 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.891 | Respiratory Toxicity | 0.984 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.338 | IGC50 | 3.904 |
| LC50FM | 5.114 | LC50DM | 6.553 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.237 | NR-AR-LBD | 0.514 |
| NR-AhR | 0.043 | NR-Aromatase | 0.066 |
| NR-ER | 0.493 | NR-ER-LBD | 0.585 |
| NR-PPAR-gamma | 0.955 | SR-ARE | 0.873 |
| SR-ATAD5 | 0.602 | SR-HSE | 0.743 |
| SR-MMP | 0.967 | SR-p53 | 0.913 |
Similar covalent drugs
No similar covalent drugs found for this compound.