Compound information
- Natural Products
- ZC58412
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.031694052 g/mol
- Structure
-
- IUPAC Name
- 2,6-dihydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,9-10H
- InChI Key
- DGXAGETVRDOQFP-UHFFFAOYSA-N
- SMILES
- O=Cc1c(O)cccc1O
- Source
- ZINC000013479425
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 1.867 |
| LogS | -0.99 | LogD | 0.927 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.007 | Pgp substrate | 0.004 |
| HIA | 0.962 | F20 % | 0.991 |
| F30 % | 0.885 | Caco-2 | -4.668 |
| MDCK | -4.607 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.001 | PPB | 85.123 |
| VD | 1.038 | Fu | 1.01 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.763 | CYP1A2 substrate | 0.491 |
| CYP2A6 substrate | 0.711 | CYP2B6 substrate | 0.582 |
| CYP2C19 inhibitor | 0.193 | CYP2C19 substrate | 0.4 |
| CYP2C8 substrate | 0.566 | CYP2C9 inhibitor | 0.28 |
| CYP2C9 substrate | 0.017 | CYP2D6 inhibitor | 0.131 |
| CYP2D6 substrate | 0.102 | CYP2E1 substrate | 0.872 |
| CYP3A4 inhibitor | 0.276 | CYP3A4 substrate | 0.031 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.96 | CL | 16.094 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.236 |
| Mutagenicity | 0.011 | Rat Oral Acute Toxicity | 0.54 |
| FDAMDD | 0.205 | Skin Sensitization | 0.524 |
| Carcinogenicity | 0.601 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.97 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.921 | IGC50 | 3.609 |
| LC50FM | 4.363 | LC50DM | 4.528 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.148 | NR-AR-LBD | 0.477 |
| NR-AhR | 0.474 | NR-Aromatase | 0.084 |
| NR-ER | 0.593 | NR-ER-LBD | 0.644 |
| NR-PPAR-gamma | 0.878 | SR-ARE | 0.874 |
| SR-ATAD5 | 0.719 | SR-HSE | 0.736 |
| SR-MMP | 0.952 | SR-p53 | 0.734 |
Similar covalent drugs
No similar covalent drugs found for this compound.