Compound information
- Natural Products
- NACP14798
- Molecular Formula
- C9H10O3
- Molecular Weight
- 166.06299418 g/mol
- Structure
-
- IUPAC Name
- 3-ethoxy-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
- InChI Key
- CBOQJANXLMLOSS-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(O)C(OCC)=C1
- CAS
- 121-32-4
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0155747
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 | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 1.351 |
| LogS | -2.175 | LogD | 1.686 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.001 |
| HIA | 0.961 | F20 % | 0.986 |
| F30 % | 0.961 | Caco-2 | -4.575 |
| MDCK | -4.65 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.335 | PPB | 65.405 |
| VD | 1.28 | Fu | 0.647 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.747 | CYP1A2 substrate | 0.575 |
| CYP2A6 substrate | 0.853 | CYP2B6 substrate | 0.683 |
| CYP2C19 inhibitor | 0.127 | CYP2C19 substrate | 0.61 |
| CYP2C8 substrate | 0.577 | CYP2C9 inhibitor | 0.068 |
| CYP2C9 substrate | 0.25 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.31 | CYP2E1 substrate | 0.964 |
| CYP3A4 inhibitor | 0.005 | CYP3A4 substrate | 0.786 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.934 | CL | 14.059 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.023 | Hepatotoxicity | 0.12 |
| Mutagenicity | 0.002 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.046 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.595 | Eye Corrosion | 0.177 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.854 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.806 | IGC50 | 3.124 |
| LC50FM | 4.201 | LC50DM | 3.937 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.126 | NR-AR-LBD | 0.27 |
| NR-AhR | 0.027 | NR-Aromatase | 0.046 |
| NR-ER | 0.587 | NR-ER-LBD | 0.535 |
| NR-PPAR-gamma | 0.566 | SR-ARE | 0.142 |
| SR-ATAD5 | 0.652 | SR-HSE | 0.148 |
| SR-MMP | 0.289 | SR-p53 | 0.256 |
Similar covalent drugs
No similar covalent drugs found for this compound.