Compound information
- Natural Products
- ZC65948
- Molecular Formula
- C9H8O4
- Molecular Weight
- 180.042258736 g/mol
- Structure
-
- IUPAC Name
- 2-(5-formyl-2-hydroxy-phenyl)acetic acid
- InChI
- InChI=1S/C9H8O4/c10-5-6-1-2-8(11)7(3-6)4-9(12)13/h1-3,5,11H,4H2,(H,12,13)
- InChI Key
- KWEDJHLBEHVILV-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(CC(=O)O)c1
- Source
- ZINC000225720750
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.6 Å2 | LogP | 1.106 |
| LogS | -1.549 | LogD | -0.608 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.003 | Pgp substrate | 0.002 |
| HIA | 0.463 | F20 % | 0.985 |
| F30 % | 0.526 | Caco-2 | -5.45 |
| MDCK | -5.712 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.816 | PPB | 88.061 |
| VD | 0.269 | Fu | 0.571 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.421 |
| CYP2A6 substrate | 0.368 | CYP2B6 substrate | 0.424 |
| CYP2C19 inhibitor | 0.058 | CYP2C19 substrate | 0.461 |
| CYP2C8 substrate | 0.679 | CYP2C9 inhibitor | 0.028 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.102 | CYP2E1 substrate | 0.238 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.016 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.948 | CL | 9.247 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.096 | Hepatotoxicity | 0.291 |
| Mutagenicity | 0.055 | Rat Oral Acute Toxicity | 0.021 |
| FDAMDD | 0.047 | Skin Sensitization | 0.383 |
| Carcinogenicity | 0.481 | Eye Corrosion | 0.629 |
| Eye Irritation | 0.937 | Respiratory Toxicity | 0.603 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.507 | IGC50 | 2.459 |
| LC50FM | 3.838 | LC50DM | 3.887 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.247 | NR-AR-LBD | 0.291 |
| NR-AhR | 0.014 | NR-Aromatase | 0.035 |
| NR-ER | 0.32 | NR-ER-LBD | 0.48 |
| NR-PPAR-gamma | 0.831 | SR-ARE | 0.283 |
| SR-ATAD5 | 0.501 | SR-HSE | 0.062 |
| SR-MMP | 0.027 | SR-p53 | 0.071 |
Similar covalent drugs
No similar covalent drugs found for this compound.