Compound information
- Natural Products
- ZC60047
- Molecular Formula
- C9H8O4
- Molecular Weight
- 180.042258736 g/mol
- Structure
-
- IUPAC Name
- methyl 4-formyl-2-hydroxy-benzoate
- InChI
- InChI=1S/C9H8O4/c1-13-9(12)7-3-2-6(5-10)4-8(7)11/h2-5,11H,1H3
- InChI Key
- QHYZSTPHHGRZIS-UHFFFAOYSA-N
- SMILES
- COC(=O)c1ccc(C=O)cc1O
- Source
- ZINC000113652881
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 | 2.215 |
| LogS | -3.228 | LogD | 1.507 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.032 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.76 |
| F30 % | 0.321 | Caco-2 | -4.676 |
| MDCK | -4.44 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.691 | PPB | 80.375 |
| VD | 0.86 | Fu | 0.448 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.979 | CYP1A2 substrate | 0.49 |
| CYP2A6 substrate | 0.7 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.483 | CYP2C19 substrate | 0.487 |
| CYP2C8 substrate | 0.502 | CYP2C9 inhibitor | 0.113 |
| CYP2C9 substrate | 0.013 | CYP2D6 inhibitor | 0.059 |
| CYP2D6 substrate | 0.151 | CYP2E1 substrate | 0.508 |
| CYP3A4 inhibitor | 0.013 | CYP3A4 substrate | 0.013 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.9 | CL | 11.494 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.04 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.001 |
| FDAMDD | 0.124 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.073 | Eye Corrosion | 0.064 |
| Eye Irritation | 0.987 | Respiratory Toxicity | 0.696 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.589 | IGC50 | 3.196 |
| LC50FM | 4.196 | LC50DM | 3.668 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.277 |
| NR-AhR | 0.008 | NR-Aromatase | 0.048 |
| NR-ER | 0.552 | NR-ER-LBD | 0.602 |
| NR-PPAR-gamma | 0.489 | SR-ARE | 0.053 |
| SR-ATAD5 | 0.675 | SR-HSE | 0.096 |
| SR-MMP | 0.173 | SR-p53 | 0.148 |
Similar covalent drugs
No similar covalent drugs found for this compound.