Compound information
- Natural Products
- ZC58328
- Molecular Formula
- C8H6O4
- Molecular Weight
- 166.026608672 g/mol
- Structure
-
- IUPAC Name
- 5-formyl-2-hydroxy-benzoic acid
- InChI
- InChI=1S/C8H6O4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H,(H,11,12)
- InChI Key
- UTCFOFWMEPQCSR-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(C(=O)O)c1
- Source
- ZINC000001655486
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 | 1.984 |
| LogS | -2.626 | LogD | -0.008 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.009 |
| HIA | 0.928 | F20 % | 0.956 |
| F30 % | 0.561 | Caco-2 | -5.083 |
| MDCK | -5.699 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.518 | PPB | 80.108 |
| VD | 0.403 | Fu | 0.373 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.007 | CYP1A2 substrate | 0.476 |
| CYP2A6 substrate | 0.633 | CYP2B6 substrate | 0.518 |
| CYP2C19 inhibitor | 0.024 | CYP2C19 substrate | 0.353 |
| CYP2C8 substrate | 0.381 | CYP2C9 inhibitor | 0.025 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.035 | CYP2E1 substrate | 0.747 |
| CYP3A4 inhibitor | 0.026 | CYP3A4 substrate | 0.02 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.933 | CL | 6.02 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.556 | Hepatotoxicity | 0.706 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.043 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.232 | Eye Corrosion | 0.05 |
| Eye Irritation | 0.969 | Respiratory Toxicity | 0.742 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.555 | IGC50 | 2.509 |
| LC50FM | 3.692 | LC50DM | 3.495 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.237 | NR-AR-LBD | 0.287 |
| NR-AhR | 0.011 | NR-Aromatase | 0.038 |
| NR-ER | 0.323 | NR-ER-LBD | 0.499 |
| NR-PPAR-gamma | 0.704 | SR-ARE | 0.232 |
| SR-ATAD5 | 0.558 | SR-HSE | 0.127 |
| SR-MMP | 0.032 | SR-p53 | 0.052 |
Similar covalent drugs
No similar covalent drugs found for this compound.