Compound information
- Natural Products
- NACP75349
- Molecular Formula
- C9H8O3
- Molecular Weight
- 164.047344116 g/mol
- Structure
-
- IUPAC Name
- 2-(4-methoxyphenyl)-2-oxo-acetaldehyde
- InChI
- InChI=1S/C9H8O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-6H,1H3
- InChI Key
- LNZBSIXPXJKKDF-UHFFFAOYSA-N
- SMILES
- O=CC(=O)C1=CC=C(OC)C=C1
- CAS
- 1076-95-5
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Phenylacetaldehydes
- Source
- CNP0302922
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 | 3 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 43.37 Å2 | LogP | 1.09 |
| LogS | -1.859 | LogD | 0.996 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.021 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.981 |
| F30 % | 0.815 | Caco-2 | -4.606 |
| MDCK | -4.539 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.833 | PPB | 71.673 |
| VD | 0.89 | Fu | 0.783 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.672 | CYP1A2 substrate | 0.504 |
| CYP2A6 substrate | 0.648 | CYP2B6 substrate | 0.568 |
| CYP2C19 inhibitor | 0.211 | CYP2C19 substrate | 0.686 |
| CYP2C8 substrate | 0.514 | CYP2C9 inhibitor | 0.06 |
| CYP2C9 substrate | 0.059 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.387 | CYP2E1 substrate | 0.831 |
| CYP3A4 inhibitor | 0.007 | CYP3A4 substrate | 0.062 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.803 | CL | 8.11 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.012 | Hepatotoxicity | 0.15 |
| Mutagenicity | 0.808 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.132 | Skin Sensitization | 0.415 |
| Carcinogenicity | 0.805 | Eye Corrosion | 0.98 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.066 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.583 | IGC50 | 3.655 |
| LC50FM | 4.759 | LC50DM | 3.891 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.128 | NR-AR-LBD | 0.28 |
| NR-AhR | 0.007 | NR-Aromatase | 0.034 |
| NR-ER | 0.673 | NR-ER-LBD | 0.542 |
| NR-PPAR-gamma | 0.743 | SR-ARE | 0.1 |
| SR-ATAD5 | 0.701 | SR-HSE | 0.099 |
| SR-MMP | 0.08 | SR-p53 | 0.769 |
Similar covalent drugs
No similar covalent drugs found for this compound.