Compound information
- Natural Products
- ZC1327927
- Molecular Formula
- C13H9FO2
- Molecular Weight
- 216.058657748 g/mol
- Structure
-
- IUPAC Name
- 2-(2-fluoro-3-hydroxy-phenyl)benzaldehyde
- InChI
- InChI=1S/C13H9FO2/c14-13-11(6-3-7-12(13)16)10-5-2-1-4-9(10)8-15/h1-8,16H
- InChI Key
- BNGXUSRJSNLVML-UHFFFAOYSA-N
- SMILES
- O=Cc1ccccc1-c1cccc(O)c1F
- Source
- ZINC000725270004
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 | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 3.358 |
| LogS | -3.223 | LogD | 2.927 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.018 | Pgp substrate | 0.007 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.97 | Caco-2 | -4.617 |
| MDCK | -4.581 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.253 | PPB | 85.92 |
| VD | 1.007 | Fu | 1.675 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.998 | CYP1A2 substrate | 0.658 |
| CYP2A6 substrate | 0.765 | CYP2B6 substrate | 0.707 |
| CYP2C19 inhibitor | 0.811 | CYP2C19 substrate | 0.677 |
| CYP2C8 substrate | 0.652 | CYP2C9 inhibitor | 0.917 |
| CYP2C9 substrate | 0.572 | CYP2D6 inhibitor | 0.198 |
| CYP2D6 substrate | 0.485 | CYP2E1 substrate | 0.757 |
| CYP3A4 inhibitor | 0.041 | CYP3A4 substrate | 0.618 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.858 | CL | 11.341 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.002 | Hepatotoxicity | 0.975 |
| Mutagenicity | 0.03 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.185 | Skin Sensitization | 0.854 |
| Carcinogenicity | 0.974 | Eye Corrosion | 0.918 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.805 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.174 | IGC50 | 4.223 |
| LC50FM | 5.592 | LC50DM | 5.706 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.615 | NR-AR-LBD | 0.473 |
| NR-AhR | 0.707 | NR-Aromatase | 0.308 |
| NR-ER | 0.795 | NR-ER-LBD | 0.659 |
| NR-PPAR-gamma | 0.913 | SR-ARE | 0.558 |
| SR-ATAD5 | 0.754 | SR-HSE | 0.267 |
| SR-MMP | 0.939 | SR-p53 | 0.825 |
Similar covalent drugs
No similar covalent drugs found for this compound.