Compound information
- Natural Products
- ZC71308
- Molecular Formula
- C7H7NO2
- Molecular Weight
- 137.047678464 g/mol
- Structure
-
- IUPAC Name
- 4-amino-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H7NO2/c8-6-2-1-5(4-9)3-7(6)10/h1-4,10H,8H2
- InChI Key
- UFXJZUOIUBJPLK-UHFFFAOYSA-N
- SMILES
- Nc1ccc(C=O)cc1O
- Source
- ZINC000071610895
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 | 0.215 |
| LogS | -1.937 | LogD | 0.624 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.016 | Pgp substrate | 0.037 |
| HIA | 0.963 | F20 % | 0.983 |
| F30 % | 0.96 | Caco-2 | -4.546 |
| MDCK | -4.7 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 76.834 |
| VD | 1.251 | Fu | 0.355 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.25 | CYP1A2 substrate | 0.599 |
| CYP2A6 substrate | 0.781 | CYP2B6 substrate | 0.572 |
| CYP2C19 inhibitor | 0.06 | CYP2C19 substrate | 0.436 |
| CYP2C8 substrate | 0.606 | CYP2C9 inhibitor | 0.171 |
| CYP2C9 substrate | 0.019 | CYP2D6 inhibitor | 0.025 |
| CYP2D6 substrate | 0.173 | CYP2E1 substrate | 0.926 |
| CYP3A4 inhibitor | 0.066 | CYP3A4 substrate | 0.046 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.824 | CL | 12.864 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.673 |
| Mutagenicity | 0.105 | Rat Oral Acute Toxicity | 0.018 |
| FDAMDD | 0.163 | Skin Sensitization | 0.029 |
| Carcinogenicity | 0.851 | Eye Corrosion | 0.884 |
| Eye Irritation | 0.983 | Respiratory Toxicity | 0.919 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.355 | IGC50 | 3.17 |
| LC50FM | 3.776 | LC50DM | 5.038 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.307 | NR-AR-LBD | 0.36 |
| NR-AhR | 0.808 | NR-Aromatase | 0.064 |
| NR-ER | 0.692 | NR-ER-LBD | 0.552 |
| NR-PPAR-gamma | 0.754 | SR-ARE | 0.9 |
| SR-ATAD5 | 0.766 | SR-HSE | 0.506 |
| SR-MMP | 0.878 | SR-p53 | 0.449 |
Similar covalent drugs
No similar covalent drugs found for this compound.