Compound information
- Natural Products
- NACP7400
- Molecular Formula
- C8H8O2
- Molecular Weight
- 136.052429496 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-methyl-benzaldehyde
- InChI
- InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3
- InChI Key
- BAKYASSDAXQKKY-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(O)C(=C1)C
- CAS
- 15174-69-3
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0018890
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 2 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 2 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 37.3 Å2 | LogP | 1.308 |
| LogS | -1.477 | LogD | 1.191 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.037 | Pgp substrate | 0.003 |
| HIA | 0.964 | F20 % | 0.97 |
| F30 % | 0.941 | Caco-2 | -4.806 |
| MDCK | -4.862 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.132 | PPB | 82.256 |
| VD | 1.049 | Fu | 0.515 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.453 | CYP1A2 substrate | 0.672 |
| CYP2A6 substrate | 0.805 | CYP2B6 substrate | 0.613 |
| CYP2C19 inhibitor | 0.073 | CYP2C19 substrate | 0.506 |
| CYP2C8 substrate | 0.655 | CYP2C9 inhibitor | 0.08 |
| CYP2C9 substrate | 0.056 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.415 | CYP2E1 substrate | 0.967 |
| CYP3A4 inhibitor | 0.014 | CYP3A4 substrate | 0.05 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.918 | CL | 14.715 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.704 |
| Mutagenicity | 0.023 | Rat Oral Acute Toxicity | 0.014 |
| FDAMDD | 0.137 | Skin Sensitization | 0.015 |
| Carcinogenicity | 0.67 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.992 | Respiratory Toxicity | 0.915 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.509 | IGC50 | 3.256 |
| LC50FM | 4.201 | LC50DM | 4.757 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.093 | NR-AR-LBD | 0.25 |
| NR-AhR | 0.009 | NR-Aromatase | 0.044 |
| NR-ER | 0.518 | NR-ER-LBD | 0.499 |
| NR-PPAR-gamma | 0.536 | SR-ARE | 0.081 |
| SR-ATAD5 | 0.604 | SR-HSE | 0.094 |
| SR-MMP | 0.244 | SR-p53 | 0.17 |
Similar covalent drugs
No similar covalent drugs found for this compound.