Compound information
- Natural Products
- ZC755156
- Molecular Formula
- C10H7F3O3
- Molecular Weight
- 232.034728744 g/mol
- Structure
-
- IUPAC Name
- methyl 3-formyl-5-(trifluoromethyl)benzoate
- InChI
- InChI=1S/C10H7F3O3/c1-16-9(15)7-2-6(5-14)3-8(4-7)10(11,12)13/h2-5H,1H3
- InChI Key
- YFEHZLHUOABJFH-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(C=O)cc(C(F)(F)F)c1
- Source
- ZINC000095764458
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 6 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 2.77 |
| LogS | -3.164 | LogD | 2.937 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.131 | Pgp substrate | 0.005 |
| HIA | 0.961 | F20 % | 0.901 |
| F30 % | 0.879 | Caco-2 | -4.641 |
| MDCK | -4.582 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.268 | PPB | 78.467 |
| VD | 2.75 | Fu | 0.779 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.634 |
| CYP2A6 substrate | 0.77 | CYP2B6 substrate | 0.554 |
| CYP2C19 inhibitor | 0.899 | CYP2C19 substrate | 0.79 |
| CYP2C8 substrate | 0.41 | CYP2C9 inhibitor | 0.343 |
| CYP2C9 substrate | 0.452 | CYP2D6 inhibitor | 0.055 |
| CYP2D6 substrate | 0.451 | CYP2E1 substrate | 0.838 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.561 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.469 | CL | 9.2 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.049 | Hepatotoxicity | 0.111 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.005 |
| FDAMDD | 0.719 | Skin Sensitization | 0.015 |
| Carcinogenicity | 0.009 | Eye Corrosion | 0.743 |
| Eye Irritation | 0.943 | Respiratory Toxicity | 0.367 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.219 | IGC50 | 4.07 |
| LC50FM | 4.604 | LC50DM | 4.699 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.291 | NR-AR-LBD | 0.286 |
| NR-AhR | 0.004 | NR-Aromatase | 0.042 |
| NR-ER | 0.424 | NR-ER-LBD | 0.44 |
| NR-PPAR-gamma | 0.478 | SR-ARE | 0.022 |
| SR-ATAD5 | 0.469 | SR-HSE | 0.056 |
| SR-MMP | 0.01 | SR-p53 | 0.352 |
Similar covalent drugs
No similar covalent drugs found for this compound.