Compound information
- Natural Products
- ZC191880
- Molecular Formula
- C8H7FO
- Molecular Weight
- 138.048093064 g/mol
- Structure
-
- IUPAC Name
- 3-(fluoromethyl)benzaldehyde
- InChI
- InChI=1S/C8H7FO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5H2
- InChI Key
- VLUXDTNIKMUDNZ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(CF)c1
- Source
- ZINC000107281280
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 1 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 17.07 Å2 | LogP | 1.694 |
| LogS | -2.381 | LogD | 1.528 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.071 | Pgp substrate | 0.003 |
| HIA | 0.961 | F20 % | 0.986 |
| F30 % | 0.971 | Caco-2 | -4.443 |
| MDCK | -4.564 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.982 | PPB | 56.314 |
| VD | 1.19 | Fu | 0.249 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.873 | CYP1A2 substrate | 0.777 |
| CYP2A6 substrate | 0.884 | CYP2B6 substrate | 0.814 |
| CYP2C19 inhibitor | 0.77 | CYP2C19 substrate | 0.728 |
| CYP2C8 substrate | 0.681 | CYP2C9 inhibitor | 0.057 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.266 |
| CYP2D6 substrate | 0.836 | CYP2E1 substrate | 0.979 |
| CYP3A4 inhibitor | 0.018 | CYP3A4 substrate | 0.141 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.679 | CL | 10.739 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.032 | Hepatotoxicity | 0.997 |
| Mutagenicity | 0.176 | Rat Oral Acute Toxicity | 0.25 |
| FDAMDD | 0.23 | Skin Sensitization | 0.592 |
| Carcinogenicity | 0.094 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.993 | Respiratory Toxicity | 0.993 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.052 | IGC50 | 3.113 |
| LC50FM | 4.143 | LC50DM | 4.286 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.076 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.004 | NR-Aromatase | 0.039 |
| NR-ER | 0.241 | NR-ER-LBD | 0.277 |
| NR-PPAR-gamma | 0.225 | SR-ARE | 0.023 |
| SR-ATAD5 | 0.45 | SR-HSE | 0.056 |
| SR-MMP | 0.007 | SR-p53 | 0.015 |
Similar covalent drugs
No similar covalent drugs found for this compound.