Compound information
- Natural Products
- ZC1330801
- Molecular Formula
- C13H8F2O
- Molecular Weight
- 218.054321316 g/mol
- Structure
-
- IUPAC Name
- 3-(3,4-difluorophenyl)benzaldehyde
- InChI
- InChI=1S/C13H8F2O/c14-12-5-4-11(7-13(12)15)10-3-1-2-9(6-10)8-16/h1-8H
- InChI Key
- CMMCIJBGFQYEMA-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2ccc(F)c(F)c2)c1
- Source
- ZINC000004204226
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 16 | Ring Count | 2 |
| 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 | 3.886 |
| LogS | -4.255 | LogD | 3.521 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.093 | Pgp substrate | 0.721 |
| HIA | 0.96 | F20 % | 0.991 |
| F30 % | 0.979 | Caco-2 | -4.593 |
| MDCK | -4.655 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.213 | PPB | 80.598 |
| VD | 1.773 | Fu | 1.488 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.84 |
| CYP2A6 substrate | 0.795 | CYP2B6 substrate | 0.812 |
| CYP2C19 inhibitor | 0.85 | CYP2C19 substrate | 0.886 |
| CYP2C8 substrate | 0.774 | CYP2C9 inhibitor | 0.635 |
| CYP2C9 substrate | 0.991 | CYP2D6 inhibitor | 0.048 |
| CYP2D6 substrate | 0.865 | CYP2E1 substrate | 0.973 |
| CYP3A4 inhibitor | 0.095 | CYP3A4 substrate | 0.91 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.099 | CL | 7.943 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.055 | Hepatotoxicity | 0.995 |
| Mutagenicity | 0.672 | Rat Oral Acute Toxicity | 0.042 |
| FDAMDD | 0.433 | Skin Sensitization | 0.198 |
| Carcinogenicity | 0.961 | Eye Corrosion | 0.09 |
| Eye Irritation | 0.923 | Respiratory Toxicity | 0.207 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.711 | IGC50 | 4.242 |
| LC50FM | 5.648 | LC50DM | 6.196 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.529 | NR-AR-LBD | 0.274 |
| NR-AhR | 0.029 | NR-Aromatase | 0.067 |
| NR-ER | 0.723 | NR-ER-LBD | 0.564 |
| NR-PPAR-gamma | 0.801 | SR-ARE | 0.263 |
| SR-ATAD5 | 0.706 | SR-HSE | 0.069 |
| SR-MMP | 0.219 | SR-p53 | 0.311 |
Similar covalent drugs
No similar covalent drugs found for this compound.