Compound information
- Natural Products
- NACP59950
- Molecular Formula
- C8H6O3
- Molecular Weight
- 150.031694052 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxybenzene-1,3-dicarbaldehyde
- InChI
- InChI=1S/C8H6O3/c9-4-6-2-1-3-7(5-10)8(6)11/h1-5,11H
- InChI Key
- JJOPQMAMJLOGFB-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=CC(C=O)=C1O
- CAS
- 3328-69-6
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0062742
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 | 1.949 |
| LogS | -2.521 | LogD | 0.899 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.974 | Caco-2 | -4.549 |
| MDCK | -4.535 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.806 | PPB | 83.1 |
| VD | 0.754 | Fu | 1.28 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.039 | CYP1A2 substrate | 0.487 |
| CYP2A6 substrate | 0.736 | CYP2B6 substrate | 0.576 |
| CYP2C19 inhibitor | 0.184 | CYP2C19 substrate | 0.503 |
| CYP2C8 substrate | 0.562 | CYP2C9 inhibitor | 0.352 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.15 | CYP2E1 substrate | 0.759 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.07 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.837 | CL | 8.308 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.233 | Hepatotoxicity | 0.388 |
| Mutagenicity | 0.279 | Rat Oral Acute Toxicity | 0.003 |
| FDAMDD | 0.194 | Skin Sensitization | 0.38 |
| Carcinogenicity | 0.975 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.979 | Respiratory Toxicity | 0.973 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.549 | IGC50 | 3.775 |
| LC50FM | 5.007 | LC50DM | 5.285 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.155 | NR-AR-LBD | 0.709 |
| NR-AhR | 0.024 | NR-Aromatase | 0.056 |
| NR-ER | 0.494 | NR-ER-LBD | 0.523 |
| NR-PPAR-gamma | 0.943 | SR-ARE | 0.833 |
| SR-ATAD5 | 0.784 | SR-HSE | 0.566 |
| SR-MMP | 0.876 | SR-p53 | 0.863 |
Similar covalent drugs
No similar covalent drugs found for this compound.