Compound information
- Natural Products
- ZC1335625
- Molecular Formula
- C13H8F2O
- Molecular Weight
- 218.054321316 g/mol
- Structure
-
- IUPAC Name
- 3-(3,5-difluorophenyl)benzaldehyde
- InChI
- InChI=1S/C13H8F2O/c14-12-5-11(6-13(15)7-12)10-3-1-2-9(4-10)8-16/h1-8H
- InChI Key
- DCCUWDBZWCZMFU-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(-c2cc(F)cc(F)c2)c1
- Source
- ZINC000004204230
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 | 3.859 |
| LogS | -4.344 | LogD | 3.684 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.149 | Pgp substrate | 0.023 |
| HIA | 0.967 | F20 % | 0.991 |
| F30 % | 0.973 | Caco-2 | -4.616 |
| MDCK | -4.751 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.737 | PPB | 93.017 |
| VD | 2.017 | Fu | 1.319 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.996 | CYP1A2 substrate | 0.795 |
| CYP2A6 substrate | 0.571 | CYP2B6 substrate | 0.564 |
| CYP2C19 inhibitor | 0.848 | CYP2C19 substrate | 0.94 |
| CYP2C8 substrate | 0.76 | CYP2C9 inhibitor | 0.531 |
| CYP2C9 substrate | 0.97 | CYP2D6 inhibitor | 0.108 |
| CYP2D6 substrate | 0.767 | CYP2E1 substrate | 0.905 |
| CYP3A4 inhibitor | 0.484 | CYP3A4 substrate | 0.723 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.157 | CL | 8.255 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.035 | Hepatotoxicity | 0.998 |
| Mutagenicity | 0.583 | Rat Oral Acute Toxicity | 0.028 |
| FDAMDD | 0.452 | Skin Sensitization | 0.278 |
| Carcinogenicity | 0.708 | Eye Corrosion | 0.6 |
| Eye Irritation | 0.922 | Respiratory Toxicity | 0.073 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.947 | IGC50 | 4.266 |
| LC50FM | 5.427 | LC50DM | 6.198 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.386 | NR-AR-LBD | 0.242 |
| NR-AhR | 0.009 | NR-Aromatase | 0.071 |
| NR-ER | 0.619 | NR-ER-LBD | 0.431 |
| NR-PPAR-gamma | 0.833 | SR-ARE | 0.172 |
| SR-ATAD5 | 0.648 | SR-HSE | 0.061 |
| SR-MMP | 0.094 | SR-p53 | 0.141 |
Similar covalent drugs
No similar covalent drugs found for this compound.