Compound information
- Natural Products
- NACP78807
- Molecular Formula
- C7H5NO3
- Molecular Weight
- 151.02694302 g/mol
- Structure
-
- IUPAC Name
- 4-hydroxy-3-nitroso-benzaldehyde
- InChI
- InChI=1S/C7H5NO3/c9-4-5-1-2-7(10)6(3-5)8-11/h1-4,10H
- InChI Key
- MALRSNNIMCSHEP-UHFFFAOYSA-N
- SMILES
- O=NC1=CC(C=O)=CC=C1O
- CAS
- 57350-38-6
- SuperClass
- Organic oxygen compounds
- Class
- Organooxygen compounds
- SubClass
- Carbonyl compounds
- Source
- CNP0283266
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 | 4 | Hydrogen Bond Donor Count | 1 |
| Topological Polar Surface Area | 66.73 Å2 | LogP | 1.194 |
| LogS | -2.37 | LogD | 0.692 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.012 | Pgp substrate | 0.003 |
| HIA | 0.959 | F20 % | 0.986 |
| F30 % | 0.954 | Caco-2 | -4.602 |
| MDCK | -4.613 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.246 | PPB | 77.429 |
| VD | 0.796 | Fu | 0.428 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.195 | CYP1A2 substrate | 0.609 |
| CYP2A6 substrate | 0.802 | CYP2B6 substrate | 0.597 |
| CYP2C19 inhibitor | 0.045 | CYP2C19 substrate | 0.549 |
| CYP2C8 substrate | 0.563 | CYP2C9 inhibitor | 0.041 |
| CYP2C9 substrate | 0.018 | CYP2D6 inhibitor | 0.005 |
| CYP2D6 substrate | 0.205 | CYP2E1 substrate | 0.959 |
| CYP3A4 inhibitor | 0.017 | CYP3A4 substrate | 0.188 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.937 | CL | 9.999 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.042 | Hepatotoxicity | 0.901 |
| Mutagenicity | 0.594 | Rat Oral Acute Toxicity | 0.075 |
| FDAMDD | 0.112 | Skin Sensitization | 0.993 |
| Carcinogenicity | 0.99 | Eye Corrosion | 0.644 |
| Eye Irritation | 0.976 | Respiratory Toxicity | 0.985 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.477 | IGC50 | 3.537 |
| LC50FM | 4.413 | LC50DM | 4.445 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.357 | NR-AR-LBD | 0.487 |
| NR-AhR | 0.836 | NR-Aromatase | 0.071 |
| NR-ER | 0.69 | NR-ER-LBD | 0.617 |
| NR-PPAR-gamma | 0.814 | SR-ARE | 0.869 |
| SR-ATAD5 | 0.841 | SR-HSE | 0.887 |
| SR-MMP | 0.834 | SR-p53 | 0.829 |
Similar covalent drugs
No similar covalent drugs found for this compound.