Compound information
- Natural Products
- NACP30092
- Molecular Formula
- C8H6O3
- Molecular Weight
- 150.031694052 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxybenzene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C8H6O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-5,11H
- InChI Key
- FEUATHOQKVGPEK-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(O)C(C=O)=C1
- CAS
- 3328-70-9
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0277701
Warheads
- Aldehydic carbonyl
-
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 1.399 |
| LogS | -2.412 | LogD | 0.904 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.99 |
| F30 % | 0.957 | Caco-2 | -4.74 |
| MDCK | -4.673 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.422 | PPB | 75.503 |
| VD | 0.882 | Fu | 0.525 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.162 | CYP1A2 substrate | 0.542 |
| CYP2A6 substrate | 0.773 | CYP2B6 substrate | 0.578 |
| CYP2C19 inhibitor | 0.073 | CYP2C19 substrate | 0.471 |
| CYP2C8 substrate | 0.525 | CYP2C9 inhibitor | 0.153 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.133 | CYP2E1 substrate | 0.875 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.058 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.919 | CL | 11.085 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.086 | Hepatotoxicity | 0.462 |
| Mutagenicity | 0.171 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.256 | Skin Sensitization | 0.043 |
| Carcinogenicity | 0.95 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.938 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.424 | IGC50 | 3.507 |
| LC50FM | 4.847 | LC50DM | 4.811 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.18 | NR-AR-LBD | 0.528 |
| NR-AhR | 0.009 | NR-Aromatase | 0.055 |
| NR-ER | 0.616 | NR-ER-LBD | 0.628 |
| NR-PPAR-gamma | 0.869 | SR-ARE | 0.731 |
| SR-ATAD5 | 0.781 | SR-HSE | 0.306 |
| SR-MMP | 0.821 | SR-p53 | 0.787 |
Similar covalent drugs
No similar covalent drugs found for this compound.