Compound information
- Natural Products
- ZC2035177
- Molecular Formula
- C9H4F6O
- Molecular Weight
- 242.016634068 g/mol
- Structure
-
- IUPAC Name
- 3,5-bis(trifluoromethyl)benzaldehyde
- InChI
- InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
- InChI Key
- LDWLIXZSDPXYDR-UHFFFAOYSA-N
- SMILES
- O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
- Source
- ZINC000000165018
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 1 |
| Heteroatom Count | 7 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.529 |
| LogS | -3.585 | LogD | 3.64 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.177 | Pgp substrate | 0.013 |
| HIA | 0.972 | F20 % | 0.971 |
| F30 % | 0.964 | Caco-2 | -4.468 |
| MDCK | -4.818 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.284 | PPB | 89.819 |
| VD | 3.743 | Fu | 1.863 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.961 | CYP1A2 substrate | 0.568 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.284 |
| CYP2C19 inhibitor | 0.38 | CYP2C19 substrate | 0.602 |
| CYP2C8 substrate | 0.204 | CYP2C9 inhibitor | 0.179 |
| CYP2C9 substrate | 0.022 | CYP2D6 inhibitor | 0.32 |
| CYP2D6 substrate | 0.115 | CYP2E1 substrate | 0.541 |
| CYP3A4 inhibitor | 0.296 | CYP3A4 substrate | 0.954 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.061 | CL | 10.268 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.052 | Hepatotoxicity | 0.987 |
| Mutagenicity | 0.016 | Rat Oral Acute Toxicity | 0.164 |
| FDAMDD | 0.948 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.022 | Eye Corrosion | 0.932 |
| Eye Irritation | 0.799 | Respiratory Toxicity | 0.805 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.026 | IGC50 | 4.316 |
| LC50FM | 5.179 | LC50DM | 7.404 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.354 | NR-AR-LBD | 0.337 |
| NR-AhR | 0.012 | NR-Aromatase | 0.118 |
| NR-ER | 0.339 | NR-ER-LBD | 0.445 |
| NR-PPAR-gamma | 0.787 | SR-ARE | 0.077 |
| SR-ATAD5 | 0.383 | SR-HSE | 0.053 |
| SR-MMP | 0.086 | SR-p53 | 0.724 |
Similar covalent drugs
No similar covalent drugs found for this compound.