Compound information
- Natural Products
- NACP43552
- Molecular Formula
- C8H6O4
- Molecular Weight
- 166.026608672 g/mol
- Structure
-
- IUPAC Name
- 2-formyl-6-hydroxy-benzoic acid
- InChI
- InChI=1S/C8H6O4/c9-4-5-2-1-3-6(10)7(5)8(11)12/h1-4,10H,(H,11,12)
- InChI Key
- HBZPATAKQIDUTN-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=C(O)C1C(=O)O
- CAS
- 4743-48-0
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzoic acids and derivatives
- Source
- CNP0397661
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 | 2.043 |
| LogS | -2.136 | LogD | 0.162 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.009 |
| HIA | 0.962 | F20 % | 0.994 |
| F30 % | 0.95 | Caco-2 | -5.065 |
| MDCK | -4.853 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.55 | PPB | 82.785 |
| VD | 0.319 | Fu | 0.6 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.052 | CYP1A2 substrate | 0.441 |
| CYP2A6 substrate | 0.561 | CYP2B6 substrate | 0.511 |
| CYP2C19 inhibitor | 0.028 | CYP2C19 substrate | 0.362 |
| CYP2C8 substrate | 0.454 | CYP2C9 inhibitor | 0.061 |
| CYP2C9 substrate | 0.014 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.042 | CYP2E1 substrate | 0.678 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.033 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.922 | CL | 5.78 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.325 | Hepatotoxicity | 0.239 |
| Mutagenicity | 0.007 | Rat Oral Acute Toxicity | 0.007 |
| FDAMDD | 0.049 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.62 | Eye Corrosion | 0.864 |
| Eye Irritation | 0.98 | Respiratory Toxicity | 0.841 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.63 | IGC50 | 2.522 |
| LC50FM | 3.759 | LC50DM | 3.533 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.229 | NR-AR-LBD | 0.367 |
| NR-AhR | 0.025 | NR-Aromatase | 0.039 |
| NR-ER | 0.316 | NR-ER-LBD | 0.437 |
| NR-PPAR-gamma | 0.776 | SR-ARE | 0.303 |
| SR-ATAD5 | 0.588 | SR-HSE | 0.113 |
| SR-MMP | 0.081 | SR-p53 | 0.079 |
Similar covalent drugs
No similar covalent drugs found for this compound.