Compound information
- Natural Products
- NACP3653
- Molecular Formula
- C7H7NO3
- Molecular Weight
- 153.042593084 g/mol
- Structure
-
- IUPAC Name
- 3-formyl-N-hydroxy-benzeneamine oxide
- InChI
- InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-5,8,10H
- InChI Key
- ANFANZQINSXNHZ-UHFFFAOYSA-N
- SMILES
- O=CC1=CC=CC(=C1)[NH+]([O-])O
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0437777
Warheads
- Aldehydic carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 11 | Ring Count | 1 |
| Heteroatom Count | 4 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 64.8 Å2 | LogP | 0.344 |
| LogS | -1.922 | LogD | -0.363 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.249 | Pgp substrate | 0.015 |
| HIA | 0.279 | F20 % | 0.986 |
| F30 % | 0.232 | Caco-2 | -5.713 |
| MDCK | -5.464 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.187 | PPB | 12.338 |
| VD | 1.618 | Fu | 0.062 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.713 |
| CYP2A6 substrate | 0.867 | CYP2B6 substrate | 0.79 |
| CYP2C19 inhibitor | 0.013 | CYP2C19 substrate | 0.679 |
| CYP2C8 substrate | 0.636 | CYP2C9 inhibitor | 0.014 |
| CYP2C9 substrate | 0.025 | CYP2D6 inhibitor | 0.015 |
| CYP2D6 substrate | 0.983 | CYP2E1 substrate | 0.9 |
| CYP3A4 inhibitor | 0.01 | CYP3A4 substrate | 0.094 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.96 | CL | 6.498 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.01 | Hepatotoxicity | 0.804 |
| Mutagenicity | 0.598 | Rat Oral Acute Toxicity | 0.009 |
| FDAMDD | 0.367 | Skin Sensitization | 0.188 |
| Carcinogenicity | 0.23 | Eye Corrosion | 0.999 |
| Eye Irritation | 0.721 | Respiratory Toxicity | 0.732 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.161 | IGC50 | 2.97 |
| LC50FM | 3.446 | LC50DM | 2.561 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.203 | NR-AR-LBD | 0.221 |
| NR-AhR | 0.03 | NR-Aromatase | 0.023 |
| NR-ER | 0.314 | NR-ER-LBD | 0.284 |
| NR-PPAR-gamma | 0.194 | SR-ARE | 0.144 |
| SR-ATAD5 | 0.478 | SR-HSE | 0.065 |
| SR-MMP | 0.014 | SR-p53 | 0.02 |
Similar covalent drugs
No similar covalent drugs found for this compound.