Compound information
- Natural Products
- ZC61314
- Molecular Formula
- C7H6O3
- Molecular Weight
- 138.031694052 g/mol
- Structure
-
- IUPAC Name
- 2,4-dihydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O3/c8-4-5-1-2-6(9)3-7(5)10/h1-4,9-10H
- InChI Key
- IUNJCFABHJZSKB-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)cc1O
- Source
- ZINC000000154704
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 | 1.025 |
| LogS | -1.265 | LogD | 0.976 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.93 |
| F30 % | 0.804 | Caco-2 | -4.55 |
| MDCK | -5.085 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.002 | PPB | 71.766 |
| VD | 1.14 | Fu | 0.257 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.4 | CYP1A2 substrate | 0.514 |
| CYP2A6 substrate | 0.727 | CYP2B6 substrate | 0.559 |
| CYP2C19 inhibitor | 0.186 | CYP2C19 substrate | 0.37 |
| CYP2C8 substrate | 0.566 | CYP2C9 inhibitor | 0.32 |
| CYP2C9 substrate | 0.06 | CYP2D6 inhibitor | 0.084 |
| CYP2D6 substrate | 0.114 | CYP2E1 substrate | 0.874 |
| CYP3A4 inhibitor | 0.231 | CYP3A4 substrate | 0.033 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.983 | CL | 17.014 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.199 |
| Mutagenicity | 0.025 | Rat Oral Acute Toxicity | 0.074 |
| FDAMDD | 0.177 | Skin Sensitization | 0.156 |
| Carcinogenicity | 0.562 | Eye Corrosion | 0.992 |
| Eye Irritation | 0.971 | Respiratory Toxicity | 0.882 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.693 | IGC50 | 3.591 |
| LC50FM | 4.191 | LC50DM | 4.37 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.249 | NR-AR-LBD | 0.42 |
| NR-AhR | 0.237 | NR-Aromatase | 0.06 |
| NR-ER | 0.817 | NR-ER-LBD | 0.792 |
| NR-PPAR-gamma | 0.832 | SR-ARE | 0.843 |
| SR-ATAD5 | 0.752 | SR-HSE | 0.796 |
| SR-MMP | 0.954 | SR-p53 | 0.792 |
Similar covalent drugs
No similar covalent drugs found for this compound.