Compound information
- Natural Products
- ZC180116
- Molecular Formula
- C7H5FO2
- Molecular Weight
- 140.02735762 g/mol
- Structure
-
- IUPAC Name
- 3-fluoro-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5FO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
- InChI Key
- QSBHJTCAPWOIIE-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(F)c1
- Source
- ZINC000002566026
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.349 |
| LogS | -1.309 | LogD | 1.192 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.002 |
| HIA | 0.964 | F20 % | 0.991 |
| F30 % | 0.965 | Caco-2 | -4.713 |
| MDCK | -4.737 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.059 | PPB | 76.141 |
| VD | 1.334 | Fu | 0.514 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.49 | CYP1A2 substrate | 0.663 |
| CYP2A6 substrate | 0.815 | CYP2B6 substrate | 0.625 |
| CYP2C19 inhibitor | 0.084 | CYP2C19 substrate | 0.545 |
| CYP2C8 substrate | 0.666 | CYP2C9 inhibitor | 0.079 |
| CYP2C9 substrate | 0.144 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.378 | CYP2E1 substrate | 0.969 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.068 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.919 | CL | 14.12 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.883 |
| Mutagenicity | 0.058 | Rat Oral Acute Toxicity | 0.045 |
| FDAMDD | 0.124 | Skin Sensitization | 0.05 |
| Carcinogenicity | 0.824 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.867 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.48 | IGC50 | 3.318 |
| LC50FM | 4.203 | LC50DM | 4.73 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.109 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.007 | NR-Aromatase | 0.047 |
| NR-ER | 0.466 | NR-ER-LBD | 0.503 |
| NR-PPAR-gamma | 0.592 | SR-ARE | 0.122 |
| SR-ATAD5 | 0.617 | SR-HSE | 0.09 |
| SR-MMP | 0.188 | SR-p53 | 0.12 |
Similar covalent drugs
No similar covalent drugs found for this compound.