Compound information
- Natural Products
- NACP148019
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.052429496 g/mol
- Structure
-
- IUPAC Name
- 3-methoxybenzaldehyde
- InChI
- InChI=1S/C8H8O2/c1-10-8-4-2-3-7(5-8)6-9/h2-6H,1H3
- InChI Key
- WMPDAIZRQDCGFH-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=C(OC)C1
- CAS
- 591-31-1
- SuperClass
- Benzenoids
- Class
- Benzene and substituted derivatives
- SubClass
- Benzoyl derivatives
- Source
- CNP0283218
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 26.3 Å2 | LogP | 1.54 |
| LogS | -1.814 | LogD | 1.352 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.054 | Pgp substrate | 0.002 |
| HIA | 0.961 | F20 % | 0.991 |
| F30 % | 0.957 | Caco-2 | -4.429 |
| MDCK | -4.54 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.905 | PPB | 63.54 |
| VD | 1.049 | Fu | 0.301 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.914 | CYP1A2 substrate | 0.748 |
| CYP2A6 substrate | 0.807 | CYP2B6 substrate | 0.797 |
| CYP2C19 inhibitor | 0.805 | CYP2C19 substrate | 0.718 |
| CYP2C8 substrate | 0.626 | CYP2C9 inhibitor | 0.076 |
| CYP2C9 substrate | 0.201 | CYP2D6 inhibitor | 0.207 |
| CYP2D6 substrate | 0.837 | CYP2E1 substrate | 0.995 |
| CYP3A4 inhibitor | 0.074 | CYP3A4 substrate | 0.045 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.847 | CL | 9.755 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.768 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.002 |
| FDAMDD | 0.184 | Skin Sensitization | 0.149 |
| Carcinogenicity | 0.272 | Eye Corrosion | 0.997 |
| Eye Irritation | 0.989 | Respiratory Toxicity | 0.606 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.248 | IGC50 | 3.189 |
| LC50FM | 3.991 | LC50DM | 3.906 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.08 | NR-AR-LBD | 0.182 |
| NR-AhR | 0.004 | NR-Aromatase | 0.041 |
| NR-ER | 0.265 | NR-ER-LBD | 0.29 |
| NR-PPAR-gamma | 0.188 | SR-ARE | 0.03 |
| SR-ATAD5 | 0.55 | SR-HSE | 0.053 |
| SR-MMP | 0.009 | SR-p53 | 0.017 |
Similar covalent drugs
No similar covalent drugs found for this compound.