Compound information
- Natural Products
- ZC59345
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-(hydroxymethyl)benzaldehyde
- InChI
- InChI=1S/C8H8O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-4,10-11H,5H2
- InChI Key
- SCXZNYRQOPBUTM-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(O)c(CO)c1
- Source
- ZINC000002003357
Warheads
- 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 | 2 |
| Topological Polar Surface Area | 57.53 Å2 | LogP | 0.43 |
| LogS | -1.238 | LogD | 0.625 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.011 | Pgp substrate | 0.004 |
| HIA | 0.296 | F20 % | 0.927 |
| F30 % | 0.38 | Caco-2 | -4.987 |
| MDCK | -5.593 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.026 | PPB | 49.554 |
| VD | 1.298 | Fu | 0.122 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.058 | CYP1A2 substrate | 0.56 |
| CYP2A6 substrate | 0.769 | CYP2B6 substrate | 0.617 |
| CYP2C19 inhibitor | 0.022 | CYP2C19 substrate | 0.538 |
| CYP2C8 substrate | 0.575 | CYP2C9 inhibitor | 0.027 |
| CYP2C9 substrate | 0.01 | CYP2D6 inhibitor | 0.012 |
| CYP2D6 substrate | 0.194 | CYP2E1 substrate | 0.731 |
| CYP3A4 inhibitor | 0.003 | CYP3A4 substrate | 0.036 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.895 | CL | 10.524 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.153 |
| Mutagenicity | 0.276 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.124 | Skin Sensitization | 0.021 |
| Carcinogenicity | 0.481 | Eye Corrosion | 0.969 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.674 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.729 | IGC50 | 3.058 |
| LC50FM | 3.693 | LC50DM | 3.643 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.116 | NR-AR-LBD | 0.303 |
| NR-AhR | 0.01 | NR-Aromatase | 0.054 |
| NR-ER | 0.488 | NR-ER-LBD | 0.512 |
| NR-PPAR-gamma | 0.53 | SR-ARE | 0.502 |
| SR-ATAD5 | 0.626 | SR-HSE | 0.138 |
| SR-MMP | 0.049 | SR-p53 | 0.134 |
Similar covalent drugs
No similar covalent drugs found for this compound.