Compound information
- Natural Products
- ZC61953
- Molecular Formula
- C9H8O4
- Molecular Weight
- 180.042258736 g/mol
- Structure
-
- IUPAC Name
- 2-(4-formylphenoxy)acetic acid
- InChI
- InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)
- InChI Key
- OYNIIKHNXNPSAG-UHFFFAOYSA-N
- SMILES
- O=Cc1ccc(OCC(=O)O)cc1
- Source
- ZINC000000563143
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 13 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 63.6 Å2 | LogP | 1.202 |
| LogS | -2.075 | LogD | -0.488 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.001 | Pgp substrate | 0.002 |
| HIA | 0.956 | F20 % | 0.992 |
| F30 % | 0.792 | Caco-2 | -5.107 |
| MDCK | -4.87 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.938 | PPB | 63.207 |
| VD | 0.296 | Fu | 0.465 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.377 |
| CYP2A6 substrate | 0.461 | CYP2B6 substrate | 0.425 |
| CYP2C19 inhibitor | 0.023 | CYP2C19 substrate | 0.485 |
| CYP2C8 substrate | 0.703 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.995 | CYP2D6 inhibitor | 0.008 |
| CYP2D6 substrate | 0.255 | CYP2E1 substrate | 0.3 |
| CYP3A4 inhibitor | 0.006 | CYP3A4 substrate | 0.058 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.911 | CL | 8.316 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.664 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.046 | Skin Sensitization | 0.002 |
| Carcinogenicity | 0.694 | Eye Corrosion | 0.215 |
| Eye Irritation | 0.964 | Respiratory Toxicity | 0.123 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.384 | IGC50 | 2.527 |
| LC50FM | 3.623 | LC50DM | 3.56 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.162 | NR-AR-LBD | 0.202 |
| NR-AhR | 0.006 | NR-Aromatase | 0.033 |
| NR-ER | 0.341 | NR-ER-LBD | 0.296 |
| NR-PPAR-gamma | 0.588 | SR-ARE | 0.035 |
| SR-ATAD5 | 0.484 | SR-HSE | 0.049 |
| SR-MMP | 0.009 | SR-p53 | 0.034 |
Similar covalent drugs
No similar covalent drugs found for this compound.