Compound information
- Natural Products
- ZC1073355
- Molecular Formula
- C9H7F3O2
- Molecular Weight
- 204.039814124 g/mol
- Structure
-
- IUPAC Name
- 3-methoxy-5-(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C9H7F3O2/c1-14-8-3-6(5-13)2-7(4-8)9(10,11)12/h2-5H,1H3
- InChI Key
- GAHAVZIKRCECQH-UHFFFAOYSA-N
- SMILES
- COc1cc(C=O)cc(C(F)(F)F)c1
- Source
- ZINC000016159854
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 14 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 2.684 |
| LogS | -2.928 | LogD | 2.813 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.088 | Pgp substrate | 0.002 |
| HIA | 0.963 | F20 % | 0.924 |
| F30 % | 0.976 | Caco-2 | -4.615 |
| MDCK | -4.764 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.801 | PPB | 81.964 |
| VD | 2.658 | Fu | 0.954 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.992 | CYP1A2 substrate | 0.677 |
| CYP2A6 substrate | 0.732 | CYP2B6 substrate | 0.46 |
| CYP2C19 inhibitor | 0.887 | CYP2C19 substrate | 0.787 |
| CYP2C8 substrate | 0.488 | CYP2C9 inhibitor | 0.282 |
| CYP2C9 substrate | 0.082 | CYP2D6 inhibitor | 0.506 |
| CYP2D6 substrate | 0.486 | CYP2E1 substrate | 0.712 |
| CYP3A4 inhibitor | 0.411 | CYP3A4 substrate | 0.762 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.379 | CL | 10.047 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.013 | Hepatotoxicity | 0.767 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.827 | Skin Sensitization | 0.014 |
| Carcinogenicity | 0.034 | Eye Corrosion | 0.967 |
| Eye Irritation | 0.929 | Respiratory Toxicity | 0.62 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.346 | IGC50 | 3.94 |
| LC50FM | 4.6 | LC50DM | 6.164 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.201 | NR-AR-LBD | 0.264 |
| NR-AhR | 0.005 | NR-Aromatase | 0.052 |
| NR-ER | 0.312 | NR-ER-LBD | 0.354 |
| NR-PPAR-gamma | 0.422 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.456 | SR-HSE | 0.045 |
| SR-MMP | 0.011 | SR-p53 | 0.271 |
Similar covalent drugs
No similar covalent drugs found for this compound.