Compound information
- Natural Products
- NACP74871
- Molecular Formula
- C7H7NO2
- Molecular Weight
- 137.047678464 g/mol
- Structure
-
- IUPAC Name
- 3-amino-4-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H7NO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H,8H2
- InChI Key
- LMGGPKYAWHDOLR-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(O)C(N)=C1
- CAS
- 163036-58-6
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0343365
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 10 | Ring Count | 1 |
| Heteroatom Count | 3 | Rotatable Bond Count | 1 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 63.32 Å2 | LogP | 0.234 |
| LogS | -1.807 | LogD | 0.626 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.009 |
| HIA | 0.964 | F20 % | 0.987 |
| F30 % | 0.939 | Caco-2 | -4.645 |
| MDCK | -4.825 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.003 | PPB | 77.817 |
| VD | 1.475 | Fu | 0.411 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.175 | CYP1A2 substrate | 0.616 |
| CYP2A6 substrate | 0.775 | CYP2B6 substrate | 0.557 |
| CYP2C19 inhibitor | 0.06 | CYP2C19 substrate | 0.422 |
| CYP2C8 substrate | 0.615 | CYP2C9 inhibitor | 0.181 |
| CYP2C9 substrate | 0.016 | CYP2D6 inhibitor | 0.011 |
| CYP2D6 substrate | 0.166 | CYP2E1 substrate | 0.888 |
| CYP3A4 inhibitor | 0.031 | CYP3A4 substrate | 0.041 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.818 | CL | 12.413 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.008 | Hepatotoxicity | 0.439 |
| Mutagenicity | 0.176 | Rat Oral Acute Toxicity | 0.012 |
| FDAMDD | 0.158 | Skin Sensitization | 0.02 |
| Carcinogenicity | 0.916 | Eye Corrosion | 0.881 |
| Eye Irritation | 0.984 | Respiratory Toxicity | 0.887 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.383 | IGC50 | 3.168 |
| LC50FM | 3.907 | LC50DM | 5.006 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.282 | NR-AR-LBD | 0.379 |
| NR-AhR | 0.829 | NR-Aromatase | 0.064 |
| NR-ER | 0.693 | NR-ER-LBD | 0.574 |
| NR-PPAR-gamma | 0.761 | SR-ARE | 0.901 |
| SR-ATAD5 | 0.778 | SR-HSE | 0.561 |
| SR-MMP | 0.882 | SR-p53 | 0.506 |
Similar covalent drugs
No similar covalent drugs found for this compound.