Compound information
- Natural Products
- NACP50462
- Molecular Formula
- C7H6O2
- Molecular Weight
- 122.036779432 g/mol
- Structure
-
- IUPAC Name
- 3-hydroxybenzaldehyde
- InChI
- InChI=1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
- InChI Key
- IAVREABSGIHHMO-UHFFFAOYSA-N
- SMILES
- O=CC=1C=CC=C(O)C1
- CAS
- 100-83-4
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0106037
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 9 | 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 | 1.176 |
| LogS | -1.089 | LogD | 0.962 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.034 | Pgp substrate | 0.002 |
| HIA | 0.96 | F20 % | 0.483 |
| F30 % | 0.91 | Caco-2 | -4.537 |
| MDCK | -4.815 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.239 | PPB | 31.835 |
| VD | 1.044 | Fu | 0.102 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.744 | CYP1A2 substrate | 0.676 |
| CYP2A6 substrate | 0.796 | CYP2B6 substrate | 0.698 |
| CYP2C19 inhibitor | 0.362 | CYP2C19 substrate | 0.439 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.081 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.191 |
| CYP2D6 substrate | 0.262 | CYP2E1 substrate | 0.98 |
| CYP3A4 inhibitor | 0.184 | CYP3A4 substrate | 0.064 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.974 | CL | 13.136 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.684 |
| Mutagenicity | 0.003 | Rat Oral Acute Toxicity | 0.034 |
| FDAMDD | 0.157 | Skin Sensitization | 0.011 |
| Carcinogenicity | 0.149 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.99 | Respiratory Toxicity | 0.821 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.531 | IGC50 | 2.994 |
| LC50FM | 3.873 | LC50DM | 4.538 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.095 | NR-AR-LBD | 0.215 |
| NR-AhR | 0.005 | NR-Aromatase | 0.047 |
| NR-ER | 0.681 | NR-ER-LBD | 0.593 |
| NR-PPAR-gamma | 0.378 | SR-ARE | 0.253 |
| SR-ATAD5 | 0.607 | SR-HSE | 0.08 |
| SR-MMP | 0.364 | SR-p53 | 0.099 |
Similar covalent drugs
No similar covalent drugs found for this compound.