Compound information
- Natural Products
- NACP62780
- Molecular Formula
- C12H11NO4
- Molecular Weight
- 233.068807832 g/mol
- Structure
-
- IUPAC Name
- 5-formyl-N-hydroxy-6-methoxy-naphthalen-2-amine oxide
- InChI
- InChI=1S/C12H11NO4/c1-17-12-5-2-8-6-9(13(15)16)3-4-10(8)11(12)7-14/h2-7,13,15H,1H3
- InChI Key
- JTURWMUGEQAOAC-UHFFFAOYSA-N
- SMILES
- O=CC1=C(OC)C=CC2=CC(=CC=C21)[NH+]([O-])O
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0452205
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 17 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 3 |
| Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 74.03 Å2 | LogP | 1.53 |
| LogS | -2.424 | LogD | 1.022 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.097 | Pgp substrate | 0.034 |
| HIA | 0.626 | F20 % | 0.989 |
| F30 % | 0.302 | Caco-2 | -5.455 |
| MDCK | -4.895 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.01 | PPB | 12.326 |
| VD | 2.104 | Fu | 0.247 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.533 | CYP1A2 substrate | 0.749 |
| CYP2A6 substrate | 0.851 | CYP2B6 substrate | 0.73 |
| CYP2C19 inhibitor | 0.04 | CYP2C19 substrate | 0.807 |
| CYP2C8 substrate | 0.766 | CYP2C9 inhibitor | 0.045 |
| CYP2C9 substrate | 0.307 | CYP2D6 inhibitor | 0.002 |
| CYP2D6 substrate | 0.998 | CYP2E1 substrate | 0.714 |
| CYP3A4 inhibitor | 0.012 | CYP3A4 substrate | 0.258 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.945 | CL | 7.544 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.186 | Hepatotoxicity | 0.612 |
| Mutagenicity | 0.948 | Rat Oral Acute Toxicity | 0.01 |
| FDAMDD | 0.407 | Skin Sensitization | 0.675 |
| Carcinogenicity | 0.969 | Eye Corrosion | 0.553 |
| Eye Irritation | 0.383 | Respiratory Toxicity | 0.932 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.032 | IGC50 | 3.911 |
| LC50FM | 4.585 | LC50DM | 4.449 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.195 | NR-AR-LBD | 0.75 |
| NR-AhR | 0.405 | NR-Aromatase | 0.025 |
| NR-ER | 0.386 | NR-ER-LBD | 0.388 |
| NR-PPAR-gamma | 0.719 | SR-ARE | 0.425 |
| SR-ATAD5 | 0.554 | SR-HSE | 0.087 |
| SR-MMP | 0.031 | SR-p53 | 0.096 |
Similar covalent drugs
No similar covalent drugs found for this compound.