Compound information
- Natural Products
- ZC1091726
- Molecular Formula
- C10H9F3O2
- Molecular Weight
- 218.055464188 g/mol
- Structure
-
- IUPAC Name
- 3-ethoxy-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C10H9F3O2/c1-2-15-9-4-7(6-14)3-8(5-9)10(11,12)13/h3-6H,2H2,1H3
- InChI Key
- SVBGXSKCGXZSES-UHFFFAOYSA-N
- SMILES
- CCOc1cc(C=O)cc(C(F)(F)F)c1
- Source
- ZINC000090413163
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 15 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 3.141 |
| LogS | -3.264 | LogD | 3.332 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.124 | Pgp substrate | 0.004 |
| HIA | 0.966 | F20 % | 0.819 |
| F30 % | 0.976 | Caco-2 | -4.567 |
| MDCK | -4.763 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.586 | PPB | 77.288 |
| VD | 2.643 | Fu | 0.978 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.997 | CYP1A2 substrate | 0.682 |
| CYP2A6 substrate | 0.708 | CYP2B6 substrate | 0.517 |
| CYP2C19 inhibitor | 0.892 | CYP2C19 substrate | 0.806 |
| CYP2C8 substrate | 0.436 | CYP2C9 inhibitor | 0.189 |
| CYP2C9 substrate | 0.305 | CYP2D6 inhibitor | 0.251 |
| CYP2D6 substrate | 0.446 | CYP2E1 substrate | 0.732 |
| CYP3A4 inhibitor | 0.117 | CYP3A4 substrate | 0.988 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.284 | CL | 10.585 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.034 | Hepatotoxicity | 0.914 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.666 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.036 | Eye Corrosion | 0.471 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.761 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.74 | IGC50 | 4.017 |
| LC50FM | 4.618 | LC50DM | 6.035 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.265 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.007 | NR-Aromatase | 0.057 |
| NR-ER | 0.378 | NR-ER-LBD | 0.379 |
| NR-PPAR-gamma | 0.474 | SR-ARE | 0.072 |
| SR-ATAD5 | 0.453 | SR-HSE | 0.05 |
| SR-MMP | 0.027 | SR-p53 | 0.353 |
Similar covalent drugs
No similar covalent drugs found for this compound.