Compound information
- Natural Products
- NACP63341
- Molecular Formula
- C8H8O3
- Molecular Weight
- 152.047344116 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxy-4-methoxy-benzaldehyde
- InChI
- InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
- InChI Key
- JVTZFYYHCGSXJV-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(OC)C(O)=C1
- CAS
- 621-59-0
- SuperClass
- Benzenoids
- Class
- Phenols
- SubClass
- Methoxyphenols
- Source
- CNP0420166
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 | 1.103 |
| LogS | -1.783 | LogD | 1.054 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.013 | Pgp substrate | 0.002 |
| HIA | 0.962 | F20 % | 0.988 |
| F30 % | 0.931 | Caco-2 | -4.566 |
| MDCK | -4.62 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.068 | PPB | 72.628 |
| VD | 0.945 | Fu | 0.71 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.582 | CYP1A2 substrate | 0.576 |
| CYP2A6 substrate | 0.772 | CYP2B6 substrate | 0.571 |
| CYP2C19 inhibitor | 0.095 | CYP2C19 substrate | 0.509 |
| CYP2C8 substrate | 0.56 | CYP2C9 inhibitor | 0.044 |
| CYP2C9 substrate | 0.062 | CYP2D6 inhibitor | 0.007 |
| CYP2D6 substrate | 0.329 | CYP2E1 substrate | 0.94 |
| CYP3A4 inhibitor | 0.011 | CYP3A4 substrate | 0.037 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.944 | CL | 13.729 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.179 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.16 | Skin Sensitization | 0.007 |
| Carcinogenicity | 0.563 | Eye Corrosion | 0.995 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.913 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.68 | IGC50 | 2.992 |
| LC50FM | 3.887 | LC50DM | 3.848 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.136 | NR-AR-LBD | 0.259 |
| NR-AhR | 0.007 | NR-Aromatase | 0.046 |
| NR-ER | 0.464 | NR-ER-LBD | 0.49 |
| NR-PPAR-gamma | 0.449 | SR-ARE | 0.153 |
| SR-ATAD5 | 0.649 | SR-HSE | 0.096 |
| SR-MMP | 0.134 | SR-p53 | 0.153 |
Similar covalent drugs
No similar covalent drugs found for this compound.