Compound information
- Natural Products
- ZC69826
- Molecular Formula
- C8H6O4
- Molecular Weight
- 166.026608672 g/mol
- Structure
-
- IUPAC Name
- 4-formyl-2-hydroxy-benzoic acid
- InChI
- InChI=1S/C8H6O4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H,(H,11,12)
- InChI Key
- JQSSYLDZHAPSJO-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C(=O)O)c(O)c1
- Source
- ZINC000004655012
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.6 Å2 | LogP | 2.052 |
| LogS | -2.701 | LogD | 0.018 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.002 | Pgp substrate | 0.012 |
| HIA | 0.959 | F20 % | 0.981 |
| F30 % | 0.84 | Caco-2 | -5.109 |
| MDCK | -5.369 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.552 | PPB | 78.106 |
| VD | 0.357 | Fu | 0.361 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.019 | CYP1A2 substrate | 0.456 |
| CYP2A6 substrate | 0.603 | CYP2B6 substrate | 0.502 |
| CYP2C19 inhibitor | 0.021 | CYP2C19 substrate | 0.36 |
| CYP2C8 substrate | 0.412 | CYP2C9 inhibitor | 0.018 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.031 | CYP2E1 substrate | 0.82 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.927 | CL | 6.56 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.485 | Hepatotoxicity | 0.732 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.054 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.196 | Eye Corrosion | 0.044 |
| Eye Irritation | 0.974 | Respiratory Toxicity | 0.82 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.567 | IGC50 | 2.467 |
| LC50FM | 3.611 | LC50DM | 3.543 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.233 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.012 | NR-Aromatase | 0.038 |
| NR-ER | 0.301 | NR-ER-LBD | 0.475 |
| NR-PPAR-gamma | 0.71 | SR-ARE | 0.243 |
| SR-ATAD5 | 0.547 | SR-HSE | 0.115 |
| SR-MMP | 0.033 | SR-p53 | 0.05 |
Similar covalent drugs
No similar covalent drugs found for this compound.