Compound information
- Natural Products
- ZC57604
- Molecular Formula
- C9H8O4
- Molecular Weight
- 180.042258736 g/mol
- Structure
-
- IUPAC Name
- methyl 5-formyl-2-hydroxy-benzoate
- InChI
- InChI=1S/C9H8O4/c1-13-9(12)7-4-6(5-10)2-3-8(7)11/h2-5,11H,1H3
- InChI Key
- XJKWVPNWHOCFBR-UHFFFAOYSA-N
- SMILES
- COC(=O)c1cc(C=O)ccc1O
- Source
- ZINC000002513886
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.6 Å2 | LogP | 2.147 |
| LogS | -3.03 | LogD | 1.505 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.023 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.899 |
| F30 % | 0.541 | Caco-2 | -4.662 |
| MDCK | -4.565 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.618 | PPB | 81.66 |
| VD | 0.957 | Fu | 0.463 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.835 | CYP1A2 substrate | 0.487 |
| CYP2A6 substrate | 0.702 | CYP2B6 substrate | 0.57 |
| CYP2C19 inhibitor | 0.474 | CYP2C19 substrate | 0.496 |
| CYP2C8 substrate | 0.475 | CYP2C9 inhibitor | 0.155 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.141 | CYP2E1 substrate | 0.42 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.017 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.909 | CL | 10.998 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.014 | Hepatotoxicity | 0.061 |
| Mutagenicity | 0.01 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.087 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.106 | Eye Corrosion | 0.053 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.532 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.616 | IGC50 | 3.274 |
| LC50FM | 4.327 | LC50DM | 3.69 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.293 |
| NR-AhR | 0.006 | NR-Aromatase | 0.051 |
| NR-ER | 0.599 | NR-ER-LBD | 0.603 |
| NR-PPAR-gamma | 0.534 | SR-ARE | 0.045 |
| SR-ATAD5 | 0.686 | SR-HSE | 0.105 |
| SR-MMP | 0.226 | SR-p53 | 0.176 |
Similar covalent drugs
No similar covalent drugs found for this compound.