Compound information
- Natural Products
- ZC185789
- Molecular Formula
- C8H6O3
- Molecular Weight
- 150.031694052 g/mol
- Structure
-
- IUPAC Name
- 2-hydroxyterephthalaldehyde
- InChI
- InChI=1S/C8H6O3/c9-4-6-1-2-7(5-10)8(11)3-6/h1-5,11H
- InChI Key
- DFIOBSJHIZBUCE-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(C=O)c(O)c1
- Source
- ZINC000034528525
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 | 1.533 |
| LogS | -2.489 | LogD | 0.944 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.992 |
| F30 % | 0.958 | Caco-2 | -4.564 |
| MDCK | -4.609 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.461 | PPB | 74.313 |
| VD | 0.84 | Fu | 0.513 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.306 | CYP1A2 substrate | 0.522 |
| CYP2A6 substrate | 0.787 | CYP2B6 substrate | 0.611 |
| CYP2C19 inhibitor | 0.124 | CYP2C19 substrate | 0.489 |
| CYP2C8 substrate | 0.517 | CYP2C9 inhibitor | 0.183 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.164 | CYP2E1 substrate | 0.905 |
| CYP3A4 inhibitor | 0.023 | CYP3A4 substrate | 0.054 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.909 | CL | 11.158 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.112 | Hepatotoxicity | 0.45 |
| Mutagenicity | 0.12 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.249 | Skin Sensitization | 0.048 |
| Carcinogenicity | 0.927 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.986 | Respiratory Toxicity | 0.954 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.368 | IGC50 | 3.535 |
| LC50FM | 4.77 | LC50DM | 4.845 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.172 | NR-AR-LBD | 0.497 |
| NR-AhR | 0.008 | NR-Aromatase | 0.054 |
| NR-ER | 0.587 | NR-ER-LBD | 0.61 |
| NR-PPAR-gamma | 0.862 | SR-ARE | 0.727 |
| SR-ATAD5 | 0.773 | SR-HSE | 0.256 |
| SR-MMP | 0.795 | SR-p53 | 0.766 |
Similar covalent drugs
No similar covalent drugs found for this compound.