Compound information
- Natural Products
- ZC70405
- Molecular Formula
- C7H7NO2
- Molecular Weight
- 137.047678464 g/mol
- Structure
-
- IUPAC Name
- 2-amino-3-hydroxy-benzaldehyde
- InChI
- InChI=1S/C7H7NO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,10H,8H2
- InChI Key
- TZTQYDXLYLAILR-UHFFFAOYSA-N
- SMILES
- Nc1c(O)cccc1C=O
- Source
- ZINC000082410838
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 | 0.556 |
| LogS | -1.093 | LogD | 0.799 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.011 |
| HIA | 0.962 | F20 % | 0.993 |
| F30 % | 0.971 | Caco-2 | -4.425 |
| MDCK | -4.552 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.007 | PPB | 81.792 |
| VD | 1.111 | Fu | 0.576 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.734 | CYP1A2 substrate | 0.555 |
| CYP2A6 substrate | 0.742 | CYP2B6 substrate | 0.577 |
| CYP2C19 inhibitor | 0.213 | CYP2C19 substrate | 0.387 |
| CYP2C8 substrate | 0.547 | CYP2C9 inhibitor | 0.504 |
| CYP2C9 substrate | 0.009 | CYP2D6 inhibitor | 0.029 |
| CYP2D6 substrate | 0.085 | CYP2E1 substrate | 0.894 |
| CYP3A4 inhibitor | 0.105 | CYP3A4 substrate | 0.029 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.808 | CL | 12.014 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.704 |
| Mutagenicity | 0.005 | Rat Oral Acute Toxicity | 0.025 |
| FDAMDD | 0.106 | Skin Sensitization | 0.149 |
| Carcinogenicity | 0.961 | Eye Corrosion | 0.979 |
| Eye Irritation | 0.985 | Respiratory Toxicity | 0.878 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.332 | IGC50 | 3.154 |
| LC50FM | 3.935 | LC50DM | 4.411 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.34 | NR-AR-LBD | 0.46 |
| NR-AhR | 0.826 | NR-Aromatase | 0.075 |
| NR-ER | 0.554 | NR-ER-LBD | 0.497 |
| NR-PPAR-gamma | 0.854 | SR-ARE | 0.903 |
| SR-ATAD5 | 0.742 | SR-HSE | 0.444 |
| SR-MMP | 0.875 | SR-p53 | 0.697 |
Similar covalent drugs
No similar covalent drugs found for this compound.