Compound information
- Natural Products
- ZC182259
- Molecular Formula
- C7H5FO2
- Molecular Weight
- 140.02735762 g/mol
- Structure
-
- IUPAC Name
- 4-fluoro-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5FO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H
- InChI Key
- DOULGHINSFURSM-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(F)c(O)c1
- Source
- ZINC000032179820
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 | 1.522 |
| LogS | -1.459 | LogD | 1.234 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.024 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.989 |
| F30 % | 0.97 | Caco-2 | -4.696 |
| MDCK | -4.631 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.146 | PPB | 68.632 |
| VD | 1.184 | Fu | 0.469 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.777 | CYP1A2 substrate | 0.603 |
| CYP2A6 substrate | 0.814 | CYP2B6 substrate | 0.607 |
| CYP2C19 inhibitor | 0.123 | CYP2C19 substrate | 0.5 |
| CYP2C8 substrate | 0.629 | CYP2C9 inhibitor | 0.072 |
| CYP2C9 substrate | 0.138 | CYP2D6 inhibitor | 0.019 |
| CYP2D6 substrate | 0.306 | CYP2E1 substrate | 0.96 |
| CYP3A4 inhibitor | 0.032 | CYP3A4 substrate | 0.058 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 14.538 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.825 |
| Mutagenicity | 0.02 | Rat Oral Acute Toxicity | 0.08 |
| FDAMDD | 0.19 | Skin Sensitization | 0.075 |
| Carcinogenicity | 0.776 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.465 | IGC50 | 3.227 |
| LC50FM | 4.082 | LC50DM | 4.78 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.114 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.007 | NR-Aromatase | 0.047 |
| NR-ER | 0.429 | NR-ER-LBD | 0.481 |
| NR-PPAR-gamma | 0.554 | SR-ARE | 0.159 |
| SR-ATAD5 | 0.585 | SR-HSE | 0.08 |
| SR-MMP | 0.173 | SR-p53 | 0.095 |
Similar covalent drugs
No similar covalent drugs found for this compound.