Compound information
- Natural Products
- ZC184584
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-(3-formylphenyl)acetic acid
- InChI
- InChI=1S/C9H8O3/c10-6-8-3-1-2-7(4-8)5-9(11)12/h1-4,6H,5H2,(H,11,12)
- InChI Key
- IQAJOXWTCPIEQQ-UHFFFAOYSA-N
- SMILES
- O=Cc1cccc(CC(=O)O)c1
- Source
- ZINC000034414686
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 54.37 Å2 | LogP | 1.313 |
| LogS | -1.603 | LogD | -0.498 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.006 | Pgp substrate | 0.001 |
| HIA | 0.957 | F20 % | 0.993 |
| F30 % | 0.948 | Caco-2 | -4.877 |
| MDCK | -5.333 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.986 | PPB | 81.975 |
| VD | 0.344 | Fu | 0.305 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.001 | CYP1A2 substrate | 0.585 |
| CYP2A6 substrate | 0.523 | CYP2B6 substrate | 0.586 |
| CYP2C19 inhibitor | 0.052 | CYP2C19 substrate | 0.592 |
| CYP2C8 substrate | 0.713 | CYP2C9 inhibitor | 0.02 |
| CYP2C9 substrate | 0.006 | CYP2D6 inhibitor | 0.076 |
| CYP2D6 substrate | 0.246 | CYP2E1 substrate | 0.618 |
| CYP3A4 inhibitor | 0.03 | CYP3A4 substrate | 0.026 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.872 | CL | 6.717 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.017 | Hepatotoxicity | 0.452 |
| Mutagenicity | 0.004 | Rat Oral Acute Toxicity | 0.026 |
| FDAMDD | 0.07 | Skin Sensitization | 0.261 |
| Carcinogenicity | 0.063 | Eye Corrosion | 0.89 |
| Eye Irritation | 0.975 | Respiratory Toxicity | 0.087 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.272 | IGC50 | 2.128 |
| LC50FM | 3.623 | LC50DM | 3.839 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.167 | NR-AR-LBD | 0.225 |
| NR-AhR | 0.005 | NR-Aromatase | 0.034 |
| NR-ER | 0.214 | NR-ER-LBD | 0.254 |
| NR-PPAR-gamma | 0.625 | SR-ARE | 0.064 |
| SR-ATAD5 | 0.345 | SR-HSE | 0.045 |
| SR-MMP | 0.01 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.