Compound information
- Natural Products
- NACP49278
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 5-hydroxy-2-methoxy-benzaldehyde
- InChI
- InChI=1S/C8H8O3/c1-11-8-3-2-7(10)4-6(8)5-9/h2-5,10H,1H3
- InChI Key
- HWNIBJPEJAWOTR-UHFFFAOYSA-N
- SMILES
- O=CC1=CC(O)=CC=C1OC
- CAS
- 35431-26-6
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0214934
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 46.53 Å2 | LogP | 1.182 |
| LogS | -1.099 | LogD | 1.09 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.017 | Pgp substrate | 0.003 |
| HIA | 0.963 | F20 % | 0.981 |
| F30 % | 0.95 | Caco-2 | -4.521 |
| MDCK | -4.839 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.012 | PPB | 42.714 |
| VD | 0.946 | Fu | 0.416 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.792 | CYP1A2 substrate | 0.539 |
| CYP2A6 substrate | 0.743 | CYP2B6 substrate | 0.565 |
| CYP2C19 inhibitor | 0.317 | CYP2C19 substrate | 0.524 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.205 |
| CYP2C9 substrate | 0.235 | CYP2D6 inhibitor | 0.004 |
| CYP2D6 substrate | 0.291 | CYP2E1 substrate | 0.889 |
| CYP3A4 inhibitor | 0.028 | CYP3A4 substrate | 0.027 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.967 | CL | 12.108 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.205 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.011 |
| FDAMDD | 0.189 | Skin Sensitization | 0.113 |
| Carcinogenicity | 0.561 | Eye Corrosion | 0.998 |
| Eye Irritation | 0.988 | Respiratory Toxicity | 0.918 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.738 | IGC50 | 3.066 |
| LC50FM | 3.93 | LC50DM | 4.022 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.197 | NR-AR-LBD | 0.435 |
| NR-AhR | 0.026 | NR-Aromatase | 0.044 |
| NR-ER | 0.78 | NR-ER-LBD | 0.682 |
| NR-PPAR-gamma | 0.564 | SR-ARE | 0.21 |
| SR-ATAD5 | 0.715 | SR-HSE | 0.293 |
| SR-MMP | 0.735 | SR-p53 | 0.799 |
Similar covalent drugs
No similar covalent drugs found for this compound.