Compound information
- Natural Products
- ZC180001
- Molecular Formula
- C7H5FO2
- Molecular Weight
- 140.02735762 g/mol
- Structure
-
- IUPAC Name
- 2-fluoro-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H5FO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,10H
- InChI Key
- JHPNLGYUKQTWHN-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(O)c1F
- Source
- ZINC000032179814
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 | 1.564 |
| LogS | -1.063 | LogD | 1.099 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.001 |
| HIA | 0.962 | F20 % | 0.995 |
| F30 % | 0.976 | Caco-2 | -4.638 |
| MDCK | -4.551 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.782 | PPB | 78.336 |
| VD | 1.073 | Fu | 0.826 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.395 | CYP1A2 substrate | 0.529 |
| CYP2A6 substrate | 0.777 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.364 | CYP2C19 substrate | 0.498 |
| CYP2C8 substrate | 0.621 | CYP2C9 inhibitor | 0.506 |
| CYP2C9 substrate | 0.107 | CYP2D6 inhibitor | 0.026 |
| CYP2D6 substrate | 0.19 | CYP2E1 substrate | 0.917 |
| CYP3A4 inhibitor | 0.02 | CYP3A4 substrate | 0.061 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.925 | CL | 12.975 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.006 | Hepatotoxicity | 0.958 |
| Mutagenicity | 0.169 | Rat Oral Acute Toxicity | 0.101 |
| FDAMDD | 0.15 | Skin Sensitization | 0.215 |
| Carcinogenicity | 0.818 | Eye Corrosion | 1.0 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.931 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.512 | IGC50 | 3.304 |
| LC50FM | 4.213 | LC50DM | 4.48 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.144 | NR-AR-LBD | 0.364 |
| NR-AhR | 0.017 | NR-Aromatase | 0.059 |
| NR-ER | 0.451 | NR-ER-LBD | 0.501 |
| NR-PPAR-gamma | 0.77 | SR-ARE | 0.154 |
| SR-ATAD5 | 0.648 | SR-HSE | 0.128 |
| SR-MMP | 0.647 | SR-p53 | 0.41 |
Similar covalent drugs
No similar covalent drugs found for this compound.