Compound information
- Natural Products
- ZC192836
- Molecular Formula
- C9H8O4
- Molecular Weight
- 180.042258736 g/mol
- Structure
-
- IUPAC Name
- (5-formyl-2-hydroxy-phenyl) acetate
- InChI
- InChI=1S/C9H8O4/c1-6(11)13-9-4-7(5-10)2-3-8(9)12/h2-5,12H,1H3
- InChI Key
- NWOCBYONMYMWGV-UHFFFAOYSA-N
- SMILES
- CC(=O)Oc1cc(C=O)ccc1O
- Source
- ZINC000001621451
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 | 0.909 |
| LogS | -2.176 | LogD | 0.945 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.008 | Pgp substrate | 0.006 |
| HIA | 0.961 | F20 % | 0.86 |
| F30 % | 0.849 | Caco-2 | -4.613 |
| MDCK | -5.296 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.765 | PPB | 66.337 |
| VD | 0.772 | Fu | 0.305 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.724 | CYP1A2 substrate | 0.552 |
| CYP2A6 substrate | 0.74 | CYP2B6 substrate | 0.577 |
| CYP2C19 inhibitor | 0.034 | CYP2C19 substrate | 0.517 |
| CYP2C8 substrate | 0.618 | CYP2C9 inhibitor | 0.071 |
| CYP2C9 substrate | 0.053 | CYP2D6 inhibitor | 0.009 |
| CYP2D6 substrate | 0.219 | CYP2E1 substrate | 0.54 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.038 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.953 | CL | 10.504 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.018 | Hepatotoxicity | 0.08 |
| Mutagenicity | 0.008 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.221 | Skin Sensitization | 0.144 |
| Carcinogenicity | 0.833 | Eye Corrosion | 0.993 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.857 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.723 | IGC50 | 3.085 |
| LC50FM | 4.443 | LC50DM | 4.197 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.202 | NR-AR-LBD | 0.304 |
| NR-AhR | 0.007 | NR-Aromatase | 0.038 |
| NR-ER | 0.439 | NR-ER-LBD | 0.505 |
| NR-PPAR-gamma | 0.692 | SR-ARE | 0.079 |
| SR-ATAD5 | 0.599 | SR-HSE | 0.117 |
| SR-MMP | 0.355 | SR-p53 | 0.584 |
Similar covalent drugs
No similar covalent drugs found for this compound.