Compound information
- Natural Products
- NACP43845
- Molecular Formula
- C7H7NO4
- Molecular Weight
- 169.037507704 g/mol
- Structure
-
- IUPAC Name
- 5-formyl-N,2-dihydroxy-benzeneamine oxide
- InChI
- InChI=1S/C7H7NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,8,10-11H
- InChI Key
- HDDKAGPHSZOYOT-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=C(O)C(=C1)[NH+]([O-])O
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0447614
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 12 | Ring Count | 1 |
| Heteroatom Count | 5 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 85.03 Å2 | LogP | 0.009 |
| LogS | -2.427 | LogD | -0.44 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.107 | Pgp substrate | 0.026 |
| HIA | 0.02 | F20 % | 0.986 |
| F30 % | 0.162 | Caco-2 | -5.848 |
| MDCK | -5.703 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.004 | PPB | 21.841 |
| VD | 1.955 | Fu | 0.085 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.004 | CYP1A2 substrate | 0.524 |
| CYP2A6 substrate | 0.754 | CYP2B6 substrate | 0.588 |
| CYP2C19 inhibitor | 0.007 | CYP2C19 substrate | 0.443 |
| CYP2C8 substrate | 0.58 | CYP2C9 inhibitor | 0.01 |
| CYP2C9 substrate | 0.036 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.888 | CYP2E1 substrate | 0.837 |
| CYP3A4 inhibitor | 0.008 | CYP3A4 substrate | 0.057 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.965 | CL | 8.759 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.015 | Hepatotoxicity | 0.214 |
| Mutagenicity | 0.722 | Rat Oral Acute Toxicity | 0.006 |
| FDAMDD | 0.33 | Skin Sensitization | 0.289 |
| Carcinogenicity | 0.655 | Eye Corrosion | 0.994 |
| Eye Irritation | 0.589 | Respiratory Toxicity | 0.819 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.11 | IGC50 | 3.012 |
| LC50FM | 3.602 | LC50DM | 2.933 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.213 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.027 | NR-Aromatase | 0.023 |
| NR-ER | 0.326 | NR-ER-LBD | 0.364 |
| NR-PPAR-gamma | 0.322 | SR-ARE | 0.219 |
| SR-ATAD5 | 0.536 | SR-HSE | 0.052 |
| SR-MMP | 0.018 | SR-p53 | 0.032 |
Similar covalent drugs
No similar covalent drugs found for this compound.