Compound information
- Natural Products
- ZC1329090
- Molecular Formula
- C9H5F5O
- Molecular Weight
- 224.02605588 g/mol
- Structure
-
- IUPAC Name
- 3-(1,1,2,2,2-pentafluoroethyl)benzaldehyde
- InChI
- InChI=1S/C9H5F5O/c10-8(11,9(12,13)14)7-3-1-2-6(4-7)5-15/h1-5H
- InChI Key
- GRROUARZJYMBFH-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(C(F)(F)C(F)(F)F)c1
- Source
- ZINC000107281318
Warheads
- 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 | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 3.25 |
| LogS | -3.315 | LogD | 2.954 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.045 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.96 |
| F30 % | 0.981 | Caco-2 | -4.5 |
| MDCK | -4.629 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.926 | PPB | 69.353 |
| VD | 3.009 | Fu | 1.304 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.673 | CYP1A2 substrate | 0.608 |
| CYP2A6 substrate | 0.931 | CYP2B6 substrate | 0.793 |
| CYP2C19 inhibitor | 0.934 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.569 | CYP2C9 inhibitor | 0.408 |
| CYP2C9 substrate | 0.42 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.623 | CYP2E1 substrate | 0.976 |
| CYP3A4 inhibitor | 0.079 | CYP3A4 substrate | 0.395 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.346 | CL | 8.419 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.051 | Hepatotoxicity | 0.98 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.798 | Skin Sensitization | 0.004 |
| Carcinogenicity | 0.381 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.931 | Respiratory Toxicity | 0.437 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.441 | IGC50 | 3.882 |
| LC50FM | 5.058 | LC50DM | 6.304 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.338 | NR-AR-LBD | 0.275 |
| NR-AhR | 0.01 | NR-Aromatase | 0.059 |
| NR-ER | 0.221 | NR-ER-LBD | 0.373 |
| NR-PPAR-gamma | 0.342 | SR-ARE | 0.034 |
| SR-ATAD5 | 0.437 | SR-HSE | 0.051 |
| SR-MMP | 0.019 | SR-p53 | 0.467 |
Similar covalent drugs
No similar covalent drugs found for this compound.