Compound information
- Natural Products
- ZC1065695
- Molecular Formula
- C9H8F2O
- Molecular Weight
- 170.054321316 g/mol
- Structure
-
- IUPAC Name
- 3-(1,1-difluoroethyl)benzaldehyde
- InChI
- InChI=1S/C9H8F2O/c1-9(10,11)8-4-2-3-7(5-8)6-12/h2-6H,1H3
- InChI Key
- RSGLRSKNDBBXKP-UHFFFAOYSA-N
- SMILES
- CC(F)(F)c1cccc(C=O)c1
- Source
- ZINC000088261290
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 2.597 |
| LogS | -2.755 | LogD | 2.668 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.055 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.986 |
| F30 % | 0.974 | Caco-2 | -4.562 |
| MDCK | -4.589 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.89 | PPB | 62.917 |
| VD | 2.677 | Fu | 0.819 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.995 | CYP1A2 substrate | 0.65 |
| CYP2A6 substrate | 0.89 | CYP2B6 substrate | 0.796 |
| CYP2C19 inhibitor | 0.868 | CYP2C19 substrate | 0.754 |
| CYP2C8 substrate | 0.529 | CYP2C9 inhibitor | 0.14 |
| CYP2C9 substrate | 0.438 | CYP2D6 inhibitor | 0.027 |
| CYP2D6 substrate | 0.67 | CYP2E1 substrate | 0.983 |
| CYP3A4 inhibitor | 0.027 | CYP3A4 substrate | 0.559 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.274 | CL | 9.492 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.977 |
| Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.008 |
| FDAMDD | 0.623 | Skin Sensitization | 0.017 |
| Carcinogenicity | 0.405 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.674 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.539 | IGC50 | 3.705 |
| LC50FM | 4.271 | LC50DM | 5.248 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.12 | NR-AR-LBD | 0.233 |
| NR-AhR | 0.008 | NR-Aromatase | 0.036 |
| NR-ER | 0.266 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.4 | SR-ARE | 0.029 |
| SR-ATAD5 | 0.419 | SR-HSE | 0.049 |
| SR-MMP | 0.021 | SR-p53 | 0.055 |
Similar covalent drugs
No similar covalent drugs found for this compound.